diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..2a9720d --- /dev/null +++ b/.gitignore @@ -0,0 +1,5 @@ +docs/_build +src/alchemtest.egg-info +*__pycache__* +.idea +*.DS_Store diff --git a/MANIFEST.in b/MANIFEST.in index 9764650..d5341b6 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -1,5 +1,5 @@ include *.rst -recursive-include src/alchemtest *.gz *.bz2 *.zip *.rst *.txt *.out +recursive-include src/alchemtest *.gz *.bz2 *.zip *.rst *.txt *.out *.xvg include README.rst include LICENSE include versioneer.py diff --git a/docs/gmx.rst b/docs/gmx.rst index 5c28b2a..2e8cbe1 100644 --- a/docs/gmx.rst +++ b/docs/gmx.rst @@ -14,6 +14,7 @@ can be accessed using the following accessor functions: .. autosummary:: load_benzene + load_ABFE load_expanded_ensemble_case_1 load_expanded_ensemble_case_2 load_expanded_ensemble_case_3 @@ -75,4 +76,20 @@ one does not contain a energy column. .. autofunction:: alchemtest.gmx.load_water_particle_with_total_energy .. autofunction:: alchemtest.gmx.load_water_particle_with_potential_energy -.. autofunction:: alchemtest.gmx.load_water_particle_without_energy \ No newline at end of file +.. autofunction:: alchemtest.gmx.load_water_particle_without_energy + +--------------------------------------------------------------------- +Absolute Binding Free Energy of n-phenylglycinonitrile to T4 lysozyme +--------------------------------------------------------------------- + +The dataset for computing the absolute binding free energy of +n-phenylglycinonitrile to T4 lysozyme. The calculation has two legs: complex +and ligand. In the complex leg, restraint is applied to the ligand and the +coulombic as well as the Van der Waals interactions are decoupled sequentially. +In the ligand leg, only the coulombic and Van der Waals interactions are +decoupled. + + +.. include:: ../src/alchemtest/gmx/ABFE/descr.rst + +.. autofunction:: alchemtest.gmx.load_ABFE \ No newline at end of file diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_00.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_00.xvg new file mode 100644 index 0000000..b683e09 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_00.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:18 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.00/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Great Red Owns Many ACres of Sand +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 0: (coul-lambda, vdw-lambda, bonded-lambda) = (0.0000, 0.0000, 0.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 0.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 45.681320 -7.0088630 0.67482847 1.8119812e-05 0.0067563914 0.016871667 0.033747148 0.050619774 0.067491435 0.13497238 0.23622145 0.33744955 0.50612855 0.67484093 12.095122 23.515493 34.935828 46.356159 46.726524 48.324901 54.250848 62.753552 72.996164 84.438587 96.716890 103.08724 109.57800 116.16864 122.84164 129.58203 136.37692 143.21524 150.08740 19.948851 +1.0000 26.438326 -13.958687 6.9593649 4.1961670e-05 0.069620356 0.17402229 0.34797782 0.52197528 0.69594419 1.3918903 2.4358120 3.4797091 5.2195544 6.9593840 13.569063 20.178631 26.788253 33.397880 33.753478 35.761697 42.977491 52.841927 64.286075 76.721333 89.794541 96.496616 103.28037 110.12901 117.02852 123.96720 130.93518 137.92411 144.92687 19.907648 +2.0000 58.962360 -45.595974 2.6694429 1.5258789e-05 0.026740206 0.066736072 0.13347214 0.20020823 0.26695955 0.53388858 0.93435079 1.3347977 2.0020974 2.6694887 17.409963 32.150658 46.891254 61.631864 60.390170 60.854411 65.346000 72.999676 82.662549 93.647046 105.51794 111.69182 117.98744 124.38265 130.85891 137.40057 143.99440 150.62916 157.29523 19.877224 +3.0000 34.633785 -4.7814436 2.7788320 -7.1525574e-06 0.027778307 0.069455542 0.13893159 0.20839907 0.27787080 0.55574876 0.97258365 1.3894099 2.0841126 2.7788155 11.437244 20.095689 28.754124 37.412557 37.912441 39.667165 45.939397 54.784737 65.338799 77.053501 89.565795 96.040057 102.62685 109.30628 116.06149 122.87809 129.74376 136.64794 143.58153 19.924809 +4.0000 32.488655 -3.3614759 13.906904 3.0517585e-05 0.13908429 0.34765354 0.69531089 1.0429950 1.3906752 2.7813618 4.8674164 6.9534559 10.430174 13.906874 22.029034 30.151222 38.273387 46.395548 47.019303 48.954383 55.595768 64.722490 75.444561 87.224308 99.717261 106.15598 112.69275 119.30952 125.99107 132.72446 139.49868 146.30431 153.13325 19.945494 +5.0000 21.913601 46.741714 8.3317833 -1.9073486e-05 0.083268240 0.20827550 0.41653955 0.62486851 0.83314013 1.6663260 2.9160933 4.1658459 6.2488031 8.3317528 13.810030 19.288500 24.766882 30.245265 33.074916 36.712151 45.654875 56.046864 67.329061 79.172597 91.372278 97.561886 103.79412 110.05883 116.34751 122.65301 128.96933 135.29136 141.61475 19.843702 +6.0000 20.195623 67.107613 22.653839 1.1444092e-05 0.22653075 0.56638408 1.1327071 1.6990228 2.2654104 4.5307751 7.9288702 11.326927 16.990395 22.653839 27.702729 32.751698 37.800626 42.849545 46.497018 50.651132 60.114229 70.686665 82.013228 93.856012 106.05050 112.24177 118.48002 124.75558 131.06015 137.38661 143.72877 150.08133 156.43963 19.978291 +7.0000 45.455402 -5.6155925 10.895956 -1.6450882e-05 0.10896767 0.27240890 0.54480112 0.81720728 1.0895884 2.1792054 3.8135886 5.4479902 8.1719742 10.895970 22.259852 33.623685 44.987562 56.351427 56.876140 58.735104 65.278793 74.368859 85.106059 96.944749 109.53306 116.03102 122.63372 129.32242 136.08123 142.89665 149.75712 156.65273 163.57492 20.036434 +8.0000 46.574165 10.600006 0.90869510 -1.9073450e-06 0.0090774149 0.022715472 0.045445248 0.068146892 0.090868801 0.18173259 0.31802970 0.45434231 0.68150258 0.90868366 12.552261 24.195762 35.839298 47.482834 48.819834 51.445400 59.280409 69.342304 80.791475 93.142784 106.09239 112.72593 119.43920 126.21654 133.04482 139.91286 146.81116 153.73160 160.66721 19.898375 +9.0000 43.810371 -2.1454890 30.725048 1.2397766e-05 0.30724999 0.76810521 1.5362471 2.3043847 3.0724914 6.1450095 10.753751 15.362507 23.043769 30.725025 41.677729 52.630218 63.582813 74.535407 75.138370 76.943511 83.189363 91.884109 102.20452 113.63061 125.81820 132.12074 138.53121 145.03070 151.60315 158.23484 164.91402 171.63060 178.37587 19.975510 +10.0000 45.452507 53.817787 12.866626 -7.2759576e-12 0.12866625 0.32163513 0.64331603 0.96499693 1.2866931 2.5733557 4.5033340 6.4333129 9.6499844 12.866626 24.229850 35.592944 46.956123 58.319292 61.399489 65.150974 74.171227 84.640566 96.093015 108.22053 120.81193 127.23326 133.71834 140.25492 146.83248 153.44200 160.07566 166.72674 173.38939 19.926060 +11.0000 52.657650 -46.810722 4.8799376 -7.6293945e-06 0.048790075 0.12199772 0.24399783 0.36600393 0.48799589 0.97599155 1.7079800 2.4399741 3.6599541 4.8799539 18.044319 31.208736 44.373140 57.537532 56.226941 56.631708 61.096648 68.858790 78.742994 90.034135 102.27396 108.64999 115.15709 121.77162 128.47372 135.24664 142.07614 148.95016 155.85835 20.026340 +12.0000 50.653305 21.320444 1.3560301 -6.1988831e-06 0.013563161 0.033899795 0.067803405 0.10170226 0.13559441 0.27119836 0.47460622 0.67800933 1.0170244 1.3560182 14.019347 26.682727 39.346071 52.009424 53.632642 56.212930 63.516087 72.838298 83.508198 95.090859 107.29491 113.56469 119.91977 126.34413 132.82418 139.34839 145.90686 152.49118 159.09407 19.922905 +13.0000 48.542992 42.276081 1.3383660 -9.5367432e-06 0.013393197 0.033449613 0.066910669 0.10037556 0.13382897 0.26765984 0.46841764 0.66919637 1.0037756 1.3383613 13.474040 25.609849 37.745596 49.881338 52.510746 55.997075 64.793950 75.239677 86.749897 98.965248 111.65167 118.11974 124.65013 131.23019 137.84921 144.49807 151.16895 157.85515 164.55092 20.032412 +14.0000 41.034496 21.666821 9.4082270 2.8133392e-05 0.094100393 0.23522046 0.47043473 0.70563209 0.94083631 1.8816674 3.2928944 4.7041302 7.0561826 9.4082360 19.666841 29.925471 40.184088 50.442702 52.055323 54.579777 61.683484 70.740930 81.118058 92.400327 104.30723 110.43149 116.64364 122.92788 129.27076 135.66076 142.08801 148.54403 155.02148 19.945438 +15.0000 48.258247 -0.16644524 13.045703 5.7220459e-06 0.13045178 0.32615736 0.65229517 0.97842681 1.3045737 2.6091397 4.5659909 6.5228500 9.7842779 13.045688 25.110279 37.174820 49.239387 61.303950 61.996421 63.866608 70.174614 78.874078 89.174967 100.57685 112.74534 119.04168 125.44851 131.94700 138.52105 145.15687 151.84260 158.56801 165.32420 19.999990 +16.0000 28.329439 58.942997 2.7821083 -7.2759576e-12 0.027840158 0.069571778 0.13912448 0.20868103 0.27824897 0.55641782 0.97377992 1.3910809 2.0865812 2.7821198 9.8644254 16.946863 24.029249 31.111619 34.444531 38.439609 47.914046 58.793400 70.616533 83.081669 95.983545 102.55154 109.17833 115.85213 122.56287 129.30190 136.06177 142.83606 149.61919 19.871691 +17.0000 48.323498 4.7388101 11.729289 -1.3828278e-05 0.11728860 0.29322028 0.58645487 0.87969434 1.1729236 2.3458490 4.1052442 5.8646369 8.7969580 11.729278 23.810126 35.891010 47.971874 60.052740 60.922423 62.863266 69.094747 77.510923 87.377397 98.229276 109.75846 115.70823 121.75352 127.87740 134.06550 140.30559 146.58715 152.90122 159.24001 19.923494 +18.0000 51.565712 15.087731 5.0583239 7.6293945e-06 0.050596587 0.12645714 0.25291142 0.37937239 0.50582570 1.0116543 1.7704000 2.5291610 3.7937438 5.0583286 17.949811 30.841192 43.732623 56.624059 57.988906 60.395052 67.519327 76.816487 87.569395 99.316942 111.74997 118.15395 124.65445 131.23420 137.87848 144.57471 151.31208 158.08132 164.87441 20.019224 +19.0000 40.793114 -40.236721 36.110310 1.2397766e-05 0.36108041 0.90277123 1.8055277 2.7082818 3.6110356 7.2220776 12.638623 18.055150 27.082744 36.110331 46.308536 56.506862 66.705134 76.903400 75.844259 76.371486 80.808471 88.302101 97.769221 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107.22298 114.03126 120.92621 127.89113 134.91190 141.97651 149.07476 156.19786 19.898863 +991.0000 32.948242 6.3445144 11.452215 5.2452087e-06 0.11453217 0.28631350 0.57262462 0.85892534 1.1452321 2.2904608 4.0082941 5.7261300 8.5891700 11.452236 19.689304 27.926395 36.163471 44.400552 45.511726 47.932414 55.518168 65.538535 77.099305 89.665407 102.89740 109.68964 116.57020 123.52168 130.52947 137.58121 144.66644 151.77623 158.90295 20.027956 +992.0000 41.654919 -35.047306 11.553440 -8.1062317e-06 0.11551580 0.28881070 0.57764238 0.86648893 1.1553105 2.3106759 4.0436835 5.7766919 8.6650500 11.553421 21.967108 32.380827 42.794539 53.208239 52.513268 53.555081 59.243992 68.093477 78.918136 91.021932 103.97123 110.67049 117.48315 124.38774 131.36632 138.40382 145.48749 152.60654 159.75174 19.963705 +993.0000 35.924942 43.550316 15.106880 -2.0980835e-05 0.15103351 0.37761667 0.75530010 1.1330017 1.5106593 3.0213568 5.2873883 7.5534334 11.330128 15.106874 24.088071 33.069267 42.050471 51.031674 53.693458 57.193559 66.097950 76.825728 88.791532 101.60734 115.00767 121.86648 128.80608 135.81124 142.86891 149.96792 157.09862 164.25276 171.42312 19.969887 +994.0000 25.424580 106.79769 25.933521 -1.1920929e-05 0.25930658 0.64832610 1.2966479 1.9450161 2.5933387 5.1866927 9.0767016 12.966724 19.450123 25.933496 32.289709 38.645839 45.002008 51.358170 56.858764 62.640581 74.855391 87.704381 100.98706 114.56322 128.33184 135.26427 142.21854 149.18822 156.16770 163.15211 170.13714 177.11909 184.09464 19.935472 +995.0000 30.064219 52.064232 5.2689781 2.0980835e-05 0.052709803 0.13173206 0.26346412 0.39518860 0.52690536 1.0538126 1.8441461 2.6344981 3.9517505 5.2689810 12.785126 20.301134 27.817212 35.333291 38.346199 42.054419 51.000974 61.371663 72.685473 84.635161 97.015285 103.32049 109.68353 116.09288 122.53870 129.01256 135.50722 142.01645 148.53484 19.991156 +996.0000 28.723820 70.642990 5.9464979 -1.9073486e-06 0.059466884 0.14867580 0.29733253 0.44598925 0.59465551 1.1893053 2.0812705 2.9732585 4.4598789 5.9464998 13.127417 20.308453 27.489421 34.670393 38.549312 43.024691 53.317873 64.887271 77.317684 90.335066 103.75137 110.56597 117.43365 124.34340 131.28576 138.25260 145.23685 152.23243 159.23403 19.918253 +997.0000 30.560940 49.638306 2.1274548 1.9073486e-05 0.021295529 0.053190183 0.10637083 0.15956675 0.21275692 0.42548713 0.74459964 1.0637275 1.5955949 2.1274283 9.7677430 17.407932 25.048187 32.688434 35.612411 39.289201 48.312329 58.905274 70.550558 82.913617 95.768232 102.32851 108.95628 115.63861 122.36442 129.12422 135.90981 142.71412 149.53101 19.984577 +998.0000 31.450884 61.081966 15.050016 -1.1444092e-05 0.15046583 0.37624276 0.75249314 1.1287551 1.5050092 3.0100031 5.2674980 7.5249929 11.287517 15.050001 22.912509 30.775384 38.638075 46.500762 49.972921 54.157141 64.102192 75.523658 87.928098 100.99726 114.51653 121.39635 128.33630 135.32419 142.34957 149.40349 156.47821 163.56709 170.66434 19.939306 +999.0000 35.430408 12.533908 9.5028276 7.6293945e-06 0.095058791 0.23755924 0.47514138 0.71271211 0.95027131 1.9005693 3.3259859 4.7514138 7.1271095 9.5028276 18.360509 27.218044 36.075645 44.933246 46.255911 48.755553 56.330549 66.293118 77.835316 90.447272 103.79156 110.66299 117.63664 124.69395 131.81914 138.99874 146.22121 153.47661 160.75638 19.871998 +1000.0000 45.232769 -21.870338 7.5324869 1.2397766e-05 0.075324871 0.18831217 0.37663388 0.56492984 0.75324774 1.5064850 2.6363630 3.7662368 5.6493645 7.5324717 18.840642 30.148870 41.457060 52.765249 52.586492 53.926888 59.832468 68.641400 79.320183 91.241835 104.00396 110.61234 117.33713 124.15724 131.05495 138.01520 145.02518 152.07393 159.15207 19.971809 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_01.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_01.xvg new file mode 100644 index 0000000..c2bf39e --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_01.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.01/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# God Rules Over Mankind, Animals, Cosmos and Such +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 1: (coul-lambda, vdw-lambda, bonded-lambda) = (0.0000, 0.0000, 0.0100)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 0.0100" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 36.684990 -32.748791 2.0187645 -0.020186692 0.0000000 0.030270021 0.080748670 0.13121493 0.18167831 0.38356239 0.68637517 0.98918316 1.4938867 1.9985778 11.169802 20.341049 29.512284 38.683527 38.250583 39.668963 46.009940 55.234998 66.196935 78.270294 91.077562 97.676681 104.37479 111.15331 117.99664 124.89160 131.82699 138.79328 145.78228 19.891193 +1.0000 48.262676 21.159885 2.8399937 -0.028522007 -0.00013732910 0.042508356 0.11350820 0.18456908 0.25544686 0.53953779 0.96547575 1.3914291 2.1014886 2.8115327 14.877324 26.942940 39.008609 51.074304 52.721999 55.375068 62.907519 72.521669 83.520087 95.456808 108.03478 114.49774 121.04965 127.67414 134.35728 141.08723 147.85380 154.64830 161.46319 19.933178 +2.0000 32.635609 66.542404 2.3559825 -0.023555057 -5.2452087e-06 0.035336873 0.094222603 0.15314030 0.21202315 0.44762854 0.80103789 1.1544152 1.7434262 2.3324213 10.491354 18.650241 26.809153 34.968061 38.674761 43.026036 53.154707 64.625364 76.998680 89.989698 103.40403 110.22537 117.10429 124.02937 130.99080 137.98008 144.98984 152.01371 159.04610 19.951380 +3.0000 47.399723 -83.087585 3.3849640 -0.033827469 5.4836128e-06 0.050755158 0.13537879 0.22004153 0.30466183 0.64314492 1.1509009 1.6586055 2.5048886 3.3511363 15.201041 27.051022 38.900958 50.750904 48.265032 48.242348 52.606848 60.462292 70.363744 81.554498 93.588693 99.829438 106.18334 112.62926 119.14964 125.72970 132.35702 139.02105 145.71281 20.017111 +4.0000 33.795502 -34.858589 1.6573904 -0.016556738 -1.9073486e-06 0.024858950 0.066287989 0.10774374 0.14918231 0.31492898 0.56349564 0.81211174 1.2264785 1.6408012 10.089560 18.538567 26.987439 35.436322 34.660212 35.451923 40.269543 47.958566 57.492333 68.258564 79.865300 85.898078 92.049375 98.298523 104.62806 111.02316 117.47117 123.96130 130.48422 19.894672 +5.0000 44.790501 39.484924 6.4969530 -0.064978592 -2.2411346e-05 0.097433783 0.25985903 0.42228199 0.58470429 1.2344019 2.2089465 3.1834946 4.8077321 6.4319778 17.629605 28.827234 40.024856 51.222487 53.808433 57.375735 66.483248 77.284612 89.131842 101.65139 114.61014 121.20397 127.85411 134.54861 141.27736 148.03181 154.80464 161.58962 168.38136 19.920418 +6.0000 47.695744 -8.3897200 2.8609297 -0.028613113 -1.5258785e-05 0.042908229 0.11442957 0.18595282 0.25747130 0.54357002 0.97271047 1.4018461 2.1170797 2.8323111 14.756280 26.680204 38.604149 50.528099 50.835314 52.387187 58.268349 66.765510 77.014834 88.459824 100.72849 107.08836 113.56468 120.13696 126.78780 133.50238 140.26801 147.07385 153.91052 19.956860 +7.0000 19.704071 43.080959 4.1268182 -0.041279629 7.6293873e-06 0.061917536 0.16506130 0.26825850 0.37142511 0.78412984 1.4030992 2.0221523 3.0538303 4.0855347 9.0115879 13.937617 18.863659 23.789706 26.483451 30.067700 39.106459 49.810766 61.573408 74.027850 86.938884 93.514164 100.14865 106.82995 113.54758 120.29264 127.05755 133.83580 140.62181 19.903175 +8.0000 36.443390 -115.18150 2.8670456 -0.028648758 2.0742416e-05 0.043017959 0.11468492 0.18635834 0.25804958 0.54474220 0.97480164 1.4048577 2.1216151 2.8383891 11.949347 21.060092 30.170953 39.281810 35.413202 34.385563 37.518535 44.779367 54.442984 65.603668 77.733313 84.053189 90.501558 97.054230 103.69118 110.39574 117.15390 123.95386 130.78562 19.953398 +9.0000 48.869133 -36.149239 8.7424355 -0.087447248 -1.4781952e-05 0.13111124 0.34967736 0.56824885 0.78680531 1.6610474 2.9724440 4.2837762 6.4693884 8.6550187 20.872333 33.089587 45.306880 57.524168 56.586770 57.130310 61.492495 68.920972 78.399170 89.280116 101.13420 107.33021 113.66655 120.11964 126.66946 133.29896 139.99351 146.74059 153.52938 19.960354 +10.0000 41.407253 -14.053109 1.2865735 -0.012873365 -2.5272377e-05 0.019279050 0.051436709 0.083610119 0.11577396 0.24442987 0.43742450 0.63039719 0.95203965 1.2736859 11.625566 21.977301 32.329107 42.680918 42.864170 44.487970 50.685064 59.444656 69.797963 81.181898 93.246671 99.459748 105.76392 112.14180 118.57884 125.06278 131.58328 138.13154 144.70003 19.985680 +11.0000 41.614105 48.610401 18.298584 -0.18297151 6.6757202e-06 0.27449974 0.73196337 1.1894233 1.6468992 3.4767518 6.2215295 8.9663214 13.540971 18.115598 28.519141 38.922677 49.326208 59.729740 62.566927 66.112119 74.827173 85.114576 96.480970 108.59437 121.22473 127.68080 134.20881 140.79526 147.42854 154.09871 160.79713 167.51639 174.25001 19.961266 +12.0000 49.692245 -24.099562 0.32980460 -0.0033056757 1.5258789e-05 0.0049775864 0.013211258 0.021460188 0.029693858 0.062662875 0.11215263 0.16162714 0.24406305 0.32650655 12.749595 25.172686 37.595760 50.018846 49.652668 50.699254 55.859536 63.836695 73.659271 84.722806 96.633057 102.81880 109.12334 115.52567 122.00806 128.55545 135.15502 141.79582 148.46843 20.013491 +13.0000 52.372448 -55.966450 28.616354 -0.28617498 4.2915344e-06 0.42924961 1.1446270 1.8600579 2.5754643 5.4370964 9.7295568 14.022026 21.176081 28.330200 41.423233 54.516435 67.609569 80.702702 79.086761 79.348769 83.596459 91.016462 100.39777 111.05680 122.57358 128.56415 134.67419 140.88268 147.17197 153.52715 159.93554 166.38630 172.87014 19.969563 +14.0000 34.245850 53.149281 15.207363 -0.15206505 1.2397766e-05 0.22812565 0.60831158 0.98848532 1.3686758 2.8894071 5.1705129 7.4516184 11.253452 15.055297 23.616693 32.178211 40.739665 49.301117 52.375655 56.160246 65.303682 75.927824 87.545844 99.842951 112.60593 119.11357 125.68528 132.30874 138.97343 145.67028 152.39143 159.13012 165.88044 20.001848 +15.0000 47.460449 38.894932 6.1633015 -0.061645411 -1.5258785e-05 0.092438079 0.24651585 0.40063182 0.55469523 1.1710063 2.0955282 3.0199901 4.5608488 6.1016580 17.966720 29.831872 41.696990 53.562102 55.919192 58.995371 66.804713 76.228025 86.769392 98.093541 109.96697 116.05564 122.22310 128.45548 134.74086 141.06895 147.43084 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133.67889 140.68187 147.70580 154.74398 19.961569 +974.0000 24.154419 34.689651 3.6060166 -0.036077336 -1.9073486e-05 0.054084524 0.14422540 0.23437585 0.32452624 0.68512790 1.2260228 1.7669234 2.6684257 3.5699374 9.6084702 15.647177 21.685792 27.724409 30.023379 33.278900 41.886247 52.433446 64.256602 76.935904 90.193661 96.977573 103.83972 110.76491 117.74025 124.75474 131.79896 138.86484 145.94540 20.078413 +975.0000 35.763649 75.205910 10.102434 -0.10101672 1.9073253e-05 0.15154795 0.40412025 0.65667360 0.90923052 1.9194930 3.4348619 4.9502194 7.4758251 10.001429 18.942206 27.883271 36.824207 45.765133 49.834483 54.442665 64.897236 76.549277 89.018914 102.04852 115.45843 122.26443 129.12050 136.01597 142.94169 149.88976 156.85338 163.82666 170.80447 19.993938 +976.0000 27.964733 23.680138 28.089737 -0.28088591 1.2398115e-05 0.42134985 1.1235999 1.8258262 2.5280762 5.3370564 9.5505283 13.763977 20.786419 27.808833 34.799977 41.791233 48.782433 55.773630 57.650319 60.676358 69.164912 79.841925 91.920859 104.92281 118.53938 125.51065 132.56350 139.68173 146.85164 154.06161 161.30176 168.56364 175.83999 19.965490 +977.0000 39.516533 21.658291 8.0434923 -0.080436833 -5.7220459e-06 0.12064763 0.32171874 0.52282130 0.72390675 1.5282484 2.7347778 3.9413003 5.9521493 7.9630240 17.842234 27.721322 37.600462 47.479602 49.151225 51.825519 59.397136 69.057735 80.118971 92.138094 104.81770 111.33809 117.95138 124.64086 131.39225 138.19335 145.03366 151.90415 158.79701 19.973125 +978.0000 43.027996 41.959881 1.2571329 -0.012597078 -9.5367432e-06 0.018849364 0.050266243 0.081700294 0.11313052 0.23884381 0.42740706 0.61598749 0.93026508 1.2445501 12.001561 22.758550 33.515555 44.272554 46.763634 49.945143 57.919647 67.485631 78.170329 89.648166 101.68877 107.86616 114.12559 120.45299 126.83618 133.26464 139.72918 146.22187 152.73572 19.976624 +979.0000 47.793087 6.9953814 8.8730736 -0.088742658 4.2915344e-06 0.13309659 0.35491438 0.57675321 0.79856522 1.6858831 3.0168362 4.3478113 6.5660711 8.7843457 20.732525 32.680865 44.629132 56.577399 57.672043 59.993300 67.206597 76.708929 87.669842 99.590722 112.15342 118.60620 125.14564 131.75519 138.42092 145.13102 151.87545 158.64565 165.43425 19.876762 +980.0000 53.426643 11.417325 27.954758 -0.27955043 2.8610229e-06 0.41932523 1.1181866 1.8170501 2.5159141 5.3114082 9.5046083 13.697829 20.686522 27.675215 41.031810 54.388514 67.745163 81.101818 82.274670 84.476046 91.171653 100.03358 110.35603 121.68235 133.70470 139.90729 146.20897 152.59237 159.04267 165.54720 172.09504 178.67683 185.28444 19.911835 +981.0000 31.844837 66.009811 47.869671 -0.47872363 -1.5266240e-05 0.71804513 1.9147869 3.1115405 4.3082782 9.0952493 16.275705 23.456156 35.423552 47.390978 55.352154 63.313455 71.274686 79.235919 82.916836 87.246718 97.346470 108.79570 121.14230 134.09370 147.45238 154.23966 161.08051 167.96370 174.87961 181.82001 188.77780 195.74687 202.72191 19.837566 +982.0000 39.083878 79.472000 3.8447156 -0.038447630 7.6442957e-06 0.057640221 0.15378102 0.24989508 0.34603204 0.73048836 1.3071957 1.8839182 2.8450780 3.8062682 13.577235 23.348188 33.119152 42.890120 47.154898 51.932098 62.683549 74.613015 87.361488 100.67943 114.38934 121.34961 128.36258 135.41732 142.50446 149.61585 156.74442 163.88404 171.02936 19.878313 +983.0000 32.325432 -0.44521067 16.791103 -0.16790675 9.5367432e-07 0.25189061 0.67166246 1.0914402 1.5112181 3.1903341 5.7089906 8.2276595 12.425428 16.623210 24.704577 32.785906 40.867249 48.948599 49.747733 51.872563 58.817549 68.106546 78.865558 90.585942 102.94846 109.30154 115.74172 122.25255 128.82020 135.43292 142.08071 148.75503 155.44851 19.867733 +984.0000 50.486835 13.857564 0.81802213 -0.0081792660 -2.6226044e-05 0.012252212 0.032707531 0.053169053 0.073594805 0.15542657 0.27809508 0.40082128 0.60531441 0.80982278 13.431589 26.053261 38.674980 51.296702 52.655541 55.132957 62.510536 72.113859 83.177466 95.223115 107.93653 114.47385 121.10333 127.80789 134.57306 141.38654 148.23777 155.11773 162.01863 19.873693 +985.0000 31.131927 65.270561 18.933336 -0.18932909 4.2915344e-06 0.28400147 0.75734586 1.2306655 1.7040032 3.5973421 6.4373327 9.2773381 14.010663 18.744001 26.526970 34.309991 42.092966 49.875958 53.517433 57.814226 67.905354 79.445406 91.982968 105.21411 118.92669 125.91422 132.96859 140.07703 147.22849 154.41342 161.62352 168.85158 176.09131 20.095299 +986.0000 38.589111 36.757298 13.451759 -0.13452141 0.0000000 0.20177828 0.53805603 0.87436445 1.2106564 2.5558456 4.5736037 6.5913602 9.9543038 13.317240 22.964484 32.611786 42.259069 51.906342 54.278758 57.547383 66.016523 76.248171 87.625472 99.765248 112.41693 118.87923 125.41009 131.99596 138.62536 145.28853 151.97711 158.68393 165.40282 19.933466 +987.0000 30.028509 -5.0386438 7.8245621 -0.078241803 3.0979514e-05 0.11738842 0.31299867 0.50860514 0.70421913 1.4866715 2.6603787 3.8340669 5.7901921 7.7463489 15.253368 22.760578 30.267707 37.774829 38.459352 40.631169 47.909829 57.661071 68.913268 81.121846 93.955177 100.53602 107.19880 113.92724 120.70771 127.52873 134.38057 141.25493 148.14473 19.932215 +988.0000 32.498882 97.244606 7.5977607 -0.076008130 1.5255064e-05 0.11398166 0.30387989 0.49383923 0.68376789 1.4435897 2.5832233 3.7228644 5.6223275 7.5217673 15.646373 23.771209 31.895928 40.020655 45.058387 50.408398 61.852085 74.040962 86.755485 99.837077 113.16927 119.90130 126.66526 133.45358 140.25964 147.07767 153.90263 160.73008 167.55613 19.972971 +989.0000 38.696175 13.814563 6.7879238 -0.067884959 -1.2397759e-05 0.10181408 0.27151503 0.44121220 0.61090358 1.2897002 2.3078913 3.3260779 5.0230612 6.7200331 16.394139 26.068130 35.742170 45.416213 46.766098 49.238985 56.673807 66.445197 77.781476 90.187629 103.33197 110.10627 116.98478 123.94889 130.98279 138.07289 145.20756 152.37677 159.57184 19.984385 +990.0000 34.918655 49.936150 8.5945940 -0.085948795 7.6293800e-06 0.12893131 0.34378377 0.55865917 0.77352110 1.6329748 2.9221658 4.2113654 6.3600017 8.5086471 17.238241 25.967969 34.697628 43.427285 46.417630 50.231867 59.626467 70.628318 82.675663 95.420693 108.63518 115.36760 122.16275 129.00806 135.89280 142.80779 149.74511 156.69798 163.66047 19.967422 +991.0000 36.137634 -42.194508 28.727392 -0.28727967 -9.5367432e-07 0.43090612 1.1491138 1.8672778 2.5854682 5.4581999 9.7673153 14.076423 21.258284 28.440130 37.474582 46.508974 55.543403 64.577830 63.567209 64.366497 69.746715 78.470733 89.304299 101.51404 114.63852 121.44471 128.37444 135.40452 142.51559 149.69133 156.91797 164.18380 171.47885 19.979771 +992.0000 33.054340 48.222626 18.813360 -0.18814886 -7.6293945e-06 0.28219473 0.75252211 1.2228562 1.6931902 3.5745255 6.3965327 9.2185351 13.921879 18.625219 26.888765 35.152373 43.415953 51.679530 54.546782 58.194221 67.229772 77.908666 89.692060 102.22984 115.28476 121.95224 128.69087 135.48705 142.32918 149.20727 156.11274 163.03814 169.97705 19.904818 +993.0000 32.944752 1.6714362 70.316368 -0.70316368 1.5258847e-05 1.0547606 2.8126544 4.5705795 6.3284878 13.360135 23.907569 34.455043 52.034145 69.613220 77.849492 86.085622 94.321823 102.55803 103.37571 105.41498 112.09356 121.11629 131.64821 143.18083 155.38700 161.67114 168.04737 174.49850 181.01009 187.56988 194.16741 200.79380 207.44138 19.961956 +994.0000 21.067667 55.778545 13.844078 -0.13844269 1.4782418e-05 0.20771694 0.55376071 0.89986271 1.2459713 2.6303561 4.7069796 6.7835949 10.244610 13.705653 18.972480 24.239455 29.506372 34.773278 37.925030 41.711450 50.752579 61.226364 72.691012 84.845536 97.479324 103.92711 110.44179 117.01079 123.62332 130.27006 136.94296 143.63506 150.34028 19.966232 +995.0000 19.206530 61.549042 65.649933 -0.65654534 1.4781952e-05 0.98477906 2.6260431 4.2672759 5.9085255 12.473508 22.321007 32.168501 48.580987 64.993462 69.795152 74.596693 79.398311 84.199929 87.649448 91.740300 101.37215 112.39124 124.35394 136.96599 150.02467 156.67487 163.38629 170.14700 176.94674 183.77670 190.62921 197.49768 204.37632 19.952114 +996.0000 28.368570 66.938019 6.0412693 -0.060401246 1.2397766e-05 0.090619996 0.24165840 0.39269494 0.54371615 1.1478478 2.0540297 2.9602162 4.4705336 5.9808576 13.072992 20.165121 27.257264 34.349399 38.117307 42.571681 52.906399 64.511714 76.931687 89.889091 103.20244 109.95203 116.74700 123.57724 130.43412 137.31024 144.19922 151.09556 157.99448 19.864321 +997.0000 34.222214 3.6158206 13.121669 -0.13122907 -1.4305115e-05 0.19681737 0.52484187 0.85290375 1.1809100 2.4930695 4.4613188 6.4295963 9.7100209 12.990434 21.546093 30.101592 38.657166 47.212743 48.118831 50.254384 57.222617 66.691278 77.810853 90.045096 103.04028 109.74455 116.55478 123.45174 130.41914 137.44312 144.51180 151.61504 158.74408 19.983438 +998.0000 38.235470 34.082443 15.615987 -0.15616369 -3.8146973e-06 0.23422453 0.62461275 1.0150354 1.4054083 2.9670184 5.3094277 7.6518226 11.555812 15.459813 25.018594 34.577533 44.136387 53.695243 55.969888 59.204420 67.765123 78.266767 90.058698 102.72877 116.00177 122.80234 129.68685 136.63980 143.64793 150.69989 157.78589 164.89749 172.02738 19.949253 +999.0000 32.296200 50.978027 22.707024 -0.22707023 -1.5258796e-05 0.34060155 0.90827714 1.4759339 2.0436207 4.3143192 7.7203804 11.126438 16.803182 22.479938 30.554084 38.628107 46.702182 54.776263 57.784160 61.570387 70.850752 81.712089 93.610737 106.20076 119.25240 125.90001 132.60798 139.36371 146.15653 152.97732 159.81832 166.67287 173.53522 19.972153 +1000.0000 31.423347 -67.132385 15.123858 -0.15122904 2.0980850e-05 0.22685407 0.60497342 0.98304902 1.3611396 2.8735198 5.1421236 7.4106945 11.191647 14.972624 22.828283 30.684262 38.540088 46.395912 44.438731 44.665094 49.347468 57.572488 67.954748 79.723084 92.408298 98.995616 105.70724 112.52023 119.41542 126.37669 133.39040 140.44498 147.53055 19.975853 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_02.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_02.xvg new file mode 100644 index 0000000..829b8b7 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_02.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.02/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Good ROcking Metal Altar for Chronical Sinners +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 2: (coul-lambda, vdw-lambda, bonded-lambda) = (0.0000, 0.0000, 0.0250)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 0.0250" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 41.891720 15.798972 4.7285995 -0.11822357 -0.070932806 -8.1062317e-06 0.11820164 0.23642335 0.35463733 0.82749251 1.5367816 2.2460652 3.4282194 4.6103760 15.083323 25.556258 36.029198 46.502142 47.916273 50.399675 57.760970 67.395795 78.572086 90.813476 103.79685 110.49333 117.29609 124.18661 131.14908 138.16991 145.23736 152.34134 159.47305 19.905367 +1.0000 49.534813 -10.104607 2.5018246 -0.062544189 -0.037523082 -1.9073486e-05 0.062536083 0.12508792 0.18764258 0.43781886 0.81307868 1.1883734 1.8138186 2.4392776 14.823000 27.206675 39.590372 51.974066 52.221254 53.754911 59.689336 68.328490 78.788280 90.499488 103.08036 109.61098 116.26660 123.02587 129.87060 136.78525 143.75645 150.77272 157.82413 19.976452 +2.0000 32.833603 71.237099 4.9785714 -0.12444235 -0.074671898 -2.8610229e-06 0.12446620 0.24892478 0.37338905 0.87125193 1.6180529 2.3648255 3.6094694 4.8541133 13.062564 21.270927 29.479328 37.687734 41.553230 45.943504 55.915755 67.032477 78.929697 91.363984 104.16637 110.66650 117.21629 123.80564 130.42589 137.06952 143.73004 150.40180 157.07989 19.878357 +3.0000 52.955559 17.798428 21.021854 -0.52555877 -0.31534451 -1.0013580e-05 0.52552158 1.0510653 1.5766386 3.6788089 6.8320844 9.9853608 15.240825 20.496296 33.735196 46.974091 60.212992 73.451894 75.001521 77.646348 85.260982 94.970350 106.02941 117.98427 130.54198 136.98257 143.50513 150.09410 156.73635 163.42068 170.13757 176.87885 183.63748 19.964289 +4.0000 34.883846 34.772930 1.7624204 -0.044055264 -0.026440598 1.3828278e-05 0.044068616 0.088121507 0.13220394 0.30844121 0.57280900 0.83716448 1.2777448 1.7183652 10.439427 19.160329 27.881309 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130.19590 137.28189 144.42180 151.60458 158.82064 166.06171 173.32054 19.863176 +995.0000 38.389717 -30.075129 6.7163687 -0.16789013 -0.10074171 0.0000000 0.16792446 0.33582228 0.50373143 1.1753568 2.1828312 3.1902751 4.8693675 6.5484709 16.145845 25.743333 35.340776 44.938215 44.512963 45.804379 51.816971 60.779229 71.577289 83.570498 96.359869 102.96751 109.68322 116.48685 123.36148 130.29281 137.26874 144.27893 151.31456 19.979204 +996.0000 35.037354 -88.167290 4.7292762 -0.11821903 -0.070958216 -4.7683716e-06 0.11823620 0.23646767 0.35468857 0.82761811 1.5370082 2.2464017 3.4287087 4.6110405 13.370310 22.129701 30.889034 39.648367 36.675873 36.032496 39.499170 47.089532 57.248402 69.077298 82.020467 88.791698 95.716229 102.76659 109.91982 117.15659 124.46054 131.81779 139.21648 19.798893 +997.0000 33.805614 62.382721 35.448967 -0.88621849 -0.53174600 -1.9073486e-06 0.88621467 1.7724426 2.6586707 6.2035666 11.520904 16.838247 25.700494 34.562742 43.014144 51.465527 59.916926 68.368322 71.828663 75.882579 85.351470 96.137631 107.82777 120.14288 132.88872 139.37820 145.92666 152.52253 159.15587 165.81811 172.50182 179.20059 185.90881 19.958115 +998.0000 27.750793 19.089285 37.897736 -0.94742769 -0.56845367 -2.4318695e-05 0.94745368 1.8948961 2.8423370 6.6321107 12.316772 18.001434 27.475873 36.950308 43.887965 50.825637 57.763295 64.700956 66.251287 68.823591 76.265664 85.902522 97.039299 109.22031 122.13393 128.79416 135.56044 142.41466 149.34123 156.32675 163.35964 170.42988 177.52873 20.018635 +999.0000 42.384754 56.159988 2.0402799 -0.051003665 -0.030610401 4.2915344e-06 0.051005095 0.10200971 0.15302435 0.35705951 0.66309527 0.96913055 1.4792135 1.9892729 12.585427 23.181664 33.777854 44.374049 47.542058 51.340761 60.404478 70.911484 82.429531 94.661514 107.39715 113.90454 120.48422 127.12329 133.81060 140.53646 147.29246 154.07128 160.86651 19.948198 +1000.0000 43.868607 34.007187 0.65189564 -0.016236355 -0.0097631756 5.8207661e-11 0.016282132 0.032640563 0.048922690 0.11408173 0.21186609 0.30966569 0.47263963 0.63559825 11.602652 22.569856 33.537000 44.504117 46.749501 49.916256 58.262708 68.468019 79.894497 92.139935 104.93869 111.48642 118.10906 124.79210 131.52325 138.29203 145.08947 151.90787 158.74060 20.037884 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_03.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_03.xvg new file mode 100644 index 0000000..9be1609 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_03.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.03/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# God Rules Over Mankind, Animals, Cosmos and Such +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 3: (coul-lambda, vdw-lambda, bonded-lambda) = (0.0000, 0.0000, 0.0500)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 0.0500" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 52.613029 -38.761974 1.9545494 -0.097727463 -0.078181971 -0.048861824 1.7166138e-05 0.048877090 0.097716019 0.29319955 0.58635338 0.87954147 1.3681807 1.8568252 15.010026 28.163348 41.316611 54.469878 53.504834 54.171058 59.016342 67.061897 77.188083 88.705958 101.17017 107.65959 114.28149 121.01245 127.83275 134.72568 141.67698 148.67455 155.70793 19.936522 +1.0000 47.522141 28.067968 1.2689686 -0.063442700 -0.050760644 -0.031725165 2.8610229e-06 0.031714685 0.063449375 0.19034622 0.38068772 0.57102443 0.88827217 1.2055163 13.086116 24.966590 36.847132 48.727669 50.666676 53.528233 61.329809 71.107164 82.218235 94.242813 106.89615 113.39412 119.97987 126.63731 133.35271 140.11435 146.91215 153.73746 160.58278 19.991514 +2.0000 44.313545 -4.9683080 5.6217632 -0.28109196 -0.22486670 -0.14054050 1.8835068e-05 0.14056221 0.28109577 0.84327301 1.6865376 2.5298004 3.9352448 5.3406908 16.419230 27.497508 38.575916 49.654327 50.145366 51.889158 58.129462 66.936327 77.455333 89.145220 101.64634 108.12054 114.71097 121.39766 128.16363 134.99432 141.87725 148.80168 155.75829 19.906425 +3.0000 45.660725 21.384857 11.590051 -0.57951015 -0.46361347 -0.28976652 -1.9073486e-06 0.28973418 0.57948917 1.7384961 3.4769960 5.2155190 8.1130281 11.010544 22.425646 33.840882 45.256054 56.671224 58.353773 61.054516 68.626973 78.176315 89.021376 100.74294 113.06626 119.39233 125.80304 132.28323 138.81995 145.40213 152.02022 158.66599 165.33233 19.932680 +4.0000 36.552052 24.853603 2.0645411 -0.10321442 -0.082567101 -0.051606137 1.0728836e-05 0.051623784 0.10323826 0.30970000 0.61938264 0.92905470 1.4451996 1.9613272 11.099423 20.237385 29.375419 38.513452 40.459331 43.543443 52.033834 62.545467 74.321596 86.919785 100.06158 106.77607 113.56224 120.40573 127.29438 134.21791 141.16753 148.13573 155.11606 19.942915 +5.0000 41.275692 36.407688 3.3973517 -0.16976078 -0.13584830 -0.084888019 1.5258789e-05 0.084949091 0.16989811 0.50963329 1.0191902 1.5288388 2.3782074 3.2275147 13.546500 23.865436 34.184374 44.503337 46.806020 49.941420 58.097843 68.058438 79.246473 91.281245 103.90245 110.37354 116.92709 123.54811 130.22373 136.94291 143.69615 150.47524 157.27306 19.904629 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21.779016 30.716556 39.654096 39.978908 41.617578 47.688727 56.269278 66.455460 77.699742 89.652583 95.818854 102.08152 108.42258 114.82694 121.28181 127.77636 134.30136 140.84891 19.976770 +12.0000 33.941067 6.4857240 7.7552023 -0.38777155 -0.31022716 -0.19388768 -2.2888191e-05 0.19386858 0.38774866 1.1632612 2.3265379 3.4898410 5.4286147 7.3674079 15.852724 24.337965 32.823215 41.308479 42.375636 44.664356 51.798744 61.210447 72.075686 83.899784 96.366597 102.77210 109.26475 115.82805 122.44806 129.11297 135.81272 142.53873 149.28360 19.971748 +13.0000 40.599861 -16.868176 4.4054852 -0.22029142 -0.17621845 -0.11013808 5.2452087e-06 0.11011954 0.22026329 0.66081418 1.3216280 1.9824507 3.0838213 4.1852076 14.335094 24.485056 34.634976 44.784899 44.789025 46.202443 52.025985 60.551253 70.818746 82.245656 94.457600 100.77617 107.20372 113.72065 120.31039 126.95893 133.65430 140.38630 147.14615 19.905807 +14.0000 48.738213 43.166027 2.8201947 -0.14101449 -0.11280825 -0.070518211 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-0.39435628 1.2397766e-05 0.39435643 0.78868967 2.3661339 4.7322835 7.0984172 11.041993 14.985567 25.326006 35.666524 46.006995 56.347470 56.886787 58.724842 65.266700 74.470866 85.429185 97.565944 110.50198 117.18583 123.97977 130.86352 137.81992 144.83447 151.89480 158.99038 166.11213 19.899792 +972.0000 34.510517 77.327705 11.882171 -0.59411424 -0.47528490 -0.29704472 7.6293945e-06 0.29708582 0.59410471 1.7823198 3.5646463 5.3469701 8.3175164 11.288078 19.915644 28.543317 37.170949 45.798576 49.962273 54.644510 65.202176 76.916466 89.423201 102.47468 115.89747 122.70784 129.56738 136.46568 143.39381 150.34404 157.30968 164.28494 171.26477 19.940344 +973.0000 46.778625 19.169897 2.4567568 -0.12286025 -0.098293878 -0.061453730 -4.0054321e-05 0.061399147 0.12281162 0.36849612 0.73699796 1.1055124 1.7197031 2.3338923 14.028576 25.723193 37.417838 49.112488 50.691248 53.310900 60.801099 70.356571 81.266452 93.087800 105.52984 111.91903 118.39415 124.93937 131.54124 138.18831 144.87074 151.58012 158.30916 19.882027 +974.0000 46.959190 1.1996326 3.0233283 -0.15116498 -0.12091548 -0.075568900 1.3351440e-05 0.075597540 0.15117833 0.45350686 0.90700892 1.3605202 2.1163404 2.8721714 14.611918 26.351745 38.091532 49.831321 50.670856 52.776352 59.593177 68.708795 79.288924 90.839834 103.04714 109.32828 115.70019 122.14629 128.65258 135.20712 141.79972 148.42165 155.06539 19.998816 +975.0000 53.931488 16.096134 11.750442 -0.58750689 -0.46999484 -0.29374582 2.2888184e-05 0.29378396 0.58754504 1.7625855 3.5251483 5.2877177 8.2253250 11.162942 24.645696 38.128644 51.611495 65.094349 66.517752 68.990878 76.241307 85.624573 96.409757 108.13512 120.49658 126.84840 133.28710 139.79625 146.36203 152.97266 159.61809 166.28975 172.98027 19.933584 +976.0000 39.105385 16.359152 20.929308 -1.0464618 -0.83717233 -0.52324056 -4.0512532e-06 0.52322865 1.0464613 3.1393960 6.2787957 9.4181883 14.650516 19.882842 29.659096 39.435512 49.211846 58.988183 60.629901 63.531382 71.695107 81.782603 93.017423 104.97918 117.41425 123.75550 130.15805 136.60926 143.09850 149.61679 156.15647 162.71100 169.27475 20.063963 +977.0000 31.102468 58.509991 6.0311708 -0.30154327 -0.24123919 -0.15076019 1.1444092e-05 0.15079078 0.30156186 0.90468702 1.8093471 2.7140305 4.2218384 5.7296233 13.505196 21.280863 29.056488 36.832111 40.146174 44.130213 53.611149 64.533572 76.430164 88.992398 102.00915 108.63972 115.33183 122.07326 128.85355 135.66371 142.49598 149.34369 156.20101 19.919437 +978.0000 34.086136 6.8067212 13.560982 -0.67802244 -0.54242407 -0.33900932 7.6284632e-06 0.33903605 0.67805296 2.0341546 4.0682945 6.1024422 9.4927253 12.882949 21.404490 29.926023 38.447564 46.969106 48.041340 50.344603 57.615904 67.324665 78.620293 90.974089 104.04127 110.76640 117.58866 124.48967 131.45393 138.46828 145.52149 152.60399 159.70756 19.960207 +979.0000 32.957336 20.312136 12.270014 -0.61345869 -0.49076619 -0.30672362 6.1035156e-05 0.30680764 0.61356932 1.8405630 3.6810536 5.5215558 8.5890712 11.656559 19.895750 28.135182 36.374515 44.613831 46.363230 49.298956 57.593794 68.009246 79.763035 92.395236 105.61438 112.38056 119.22570 126.13449 133.09399 140.09318 147.12263 154.17428 161.24115 20.027946 +980.0000 25.601259 75.700638 2.0394604 -0.10200354 -0.081639450 -0.051017027 -6.1035156e-05 0.050971262 0.10198828 0.30588854 0.61177710 0.91775719 1.4275918 1.9374569 8.3376849 14.738140 21.138425 27.538741 31.633797 36.265047 46.744505 58.388976 70.823027 83.795794 97.133835 103.89981 110.71381 117.56554 124.44620 131.34820 138.26495 145.19074 152.12062 19.988218 +981.0000 32.885029 63.952873 8.9441738 -0.44721633 -0.35777079 -0.22361580 -1.5258789e-05 0.22360057 0.44721633 1.3416185 2.6832370 4.0248782 6.2609064 8.4969613 16.718099 24.939422 33.160648 41.381875 44.939273 49.121544 58.914605 70.085190 82.197291 94.958128 108.16478 114.88849 121.67302 128.50638 135.37829 142.27988 149.20348 156.14248 163.09109 19.873280 +982.0000 33.505749 45.199249 22.311323 -1.1155547 -0.89244530 -0.55777544 1.1444092e-05 0.55779076 1.1155661 3.3467060 6.6934081 10.040088 15.617931 21.195757 29.572153 37.948621 46.325049 54.701470 57.431331 60.977831 69.938863 80.701969 92.698174 105.54665 118.98478 125.86468 132.82689 139.85609 146.93917 154.06490 161.22355 168.40674 175.60721 19.910101 +983.0000 29.862280 -11.941084 9.7441921 -0.48723489 -0.38979010 -0.24363866 -2.3365021e-05 0.24355525 0.48716623 1.4615912 2.9232134 4.3848497 6.8209020 9.2569310 16.722614 24.188103 31.653677 39.119252 39.452887 41.308675 48.168907 57.793725 69.156530 81.652890 94.903116 101.72922 108.65691 115.66693 122.74308 129.87168 137.04113 144.24152 151.46438 19.914831 +984.0000 45.124897 34.209656 9.6834164 -0.48417917 -0.38732737 -0.24207468 1.1205673e-05 0.24209043 0.48418155 1.4525227 2.9050358 4.3575433 6.7784031 9.1992525 20.480458 31.761667 43.042874 54.324081 56.572444 59.743356 68.151013 78.512990 90.188835 102.76137 115.94847 122.70862 129.55368 136.46768 143.43706 150.45017 157.49703 164.56907 171.65885 19.857136 +985.0000 28.805088 32.516109 26.087624 -1.3043722 -1.0435150 -0.65219587 4.2915199e-06 0.65218687 1.3043813 3.9131480 7.8262726 11.739431 18.261334 24.783239 31.984533 39.185779 46.387050 53.588321 55.785617 58.936090 67.276366 77.465883 88.851092 101.02895 113.73729 120.23257 126.79866 133.42152 140.08930 146.79193 153.52079 160.26855 167.02886 19.852837 +986.0000 33.527557 50.005180 7.7215185 -0.38608259 -0.30887026 -0.19303986 -1.9073486e-05 0.19301897 0.38606828 1.1582306 2.3164507 3.4746769 5.4050394 7.3354221 15.717208 24.099194 32.481076 40.862957 43.755481 47.334415 56.083179 66.390343 77.782368 89.935894 102.62377 109.11519 115.68277 122.31280 128.99348 135.71457 142.46722 149.24374 156.03741 19.980877 +987.0000 44.907005 -4.8590503 6.4306860 -0.32155383 -0.25724101 -0.16077644 -6.6757202e-06 0.16075626 0.32152283 0.96457064 1.9291800 2.8938075 4.5014616 6.1090933 17.335857 28.562626 39.789375 51.016120 51.526360 53.302855 59.596490 68.400262 78.844500 90.389720 102.68439 109.03524 115.49056 122.03154 128.64231 135.30936 142.02116 148.76785 155.54093 19.853174 +988.0000 61.825947 -39.795353 2.3961902 -0.11980188 -0.095840931 -0.059905708 5.7220459e-06 0.059906676 0.11981237 0.35942948 0.71885610 1.0782799 1.6773371 2.2763826 17.732814 33.189341 48.645824 64.102304 63.326242 64.414682 70.142686 78.834093 89.342723 101.03220 113.51148 119.96362 126.52428 133.17368 139.89519 146.67474 153.50034 160.36176 167.25024 20.056683 +989.0000 22.301119 -23.352667 17.864349 -0.89325666 -0.71461198 -0.44663143 -3.2901764e-05 0.44656646 0.89318442 2.6796188 5.3592687 8.0389161 12.505002 16.971115 22.546453 28.121675 33.696965 39.272260 39.063187 40.409706 46.288054 54.946436 65.348659 76.889556 89.190286 95.544184 102.00153 108.54314 115.15293 121.81729 128.52468 135.26530 142.03072 19.950298 +990.0000 36.136635 28.609116 67.245255 -3.3622584 -2.6898327 -1.6811197 3.8146973e-06 1.6811314 3.3622432 10.086783 20.173550 30.260346 47.071660 63.882969 72.917166 81.951342 90.985528 100.01971 101.97618 104.84323 112.65145 122.46026 133.64466 145.78871 158.60570 165.20063 171.89252 178.66452 185.50220 192.39313 199.32655 206.29316 213.28486 19.941694 +991.0000 29.896441 31.410942 4.8233757 -0.24114614 -0.19292767 -0.12053882 4.5515597e-05 0.12062611 0.24119144 0.72349467 1.4470200 2.1705303 3.3763780 4.5822143 12.056191 19.530388 27.004468 34.478548 36.590669 39.622109 47.706147 57.666231 68.863509 80.892257 93.483627 99.930369 106.45351 113.03837 119.67249 126.34529 133.04769 139.77195 146.51137 19.855314 +992.0000 42.622101 21.127066 26.359213 -1.3179836 -1.0543610 -0.65897657 -1.1444092e-05 0.65896894 1.3179379 3.9539204 7.9077950 11.861685 18.451481 25.041277 35.696756 46.352308 57.007821 67.663328 69.333424 72.039120 79.716036 89.499806 100.68457 112.82191 125.61276 132.18605 138.85049 145.58939 152.38856 159.23586 166.12088 173.03467 179.96948 19.857979 +993.0000 23.621805 67.601738 12.770242 -0.63849968 -0.51081254 -0.31926081 -1.1444092e-05 0.31927985 0.63849872 1.9155448 3.8310543 5.7466188 8.9391685 12.131713 18.037226 23.942694 29.848155 35.753630 39.521379 43.939279 54.175923 65.686919 78.019904 90.892272 104.11819 110.82236 117.57057 124.35263 131.15993 137.98510 144.82181 151.66465 158.50895 19.955921 +994.0000 32.706478 -12.637567 5.8738341 -0.29370409 -0.23496909 -0.14684895 -2.3841858e-05 0.14685541 0.29366666 0.88106364 1.7621562 2.6432356 4.1116597 5.5801529 13.756658 21.933354 30.109971 38.286588 38.518024 40.185800 46.580110 55.737512 66.680592 78.813894 91.753770 98.442125 105.24237 112.13426 119.10069 126.12714 133.20122 140.31232 147.45133 19.853651 +995.0000 27.640175 40.207664 4.3689251 -0.21845339 -0.17475270 -0.10923027 -5.2452087e-06 0.10923602 0.21843813 0.65532871 1.3106731 1.9660072 3.0582459 4.1504841 11.060593 17.970594 24.880662 31.790721 34.297728 37.643876 46.169409 56.390416 67.729056 79.820356 92.422338 98.860666 105.36849 111.93240 118.54100 125.18453 131.85461 138.54405 145.24662 19.946184 +996.0000 29.024256 58.516647 4.6977191 -0.23488596 -0.18790877 -0.11742105 -1.1444092e-05 0.11743727 0.23488405 0.70464644 1.4093101 2.1139841 3.2883966 4.4628312 11.719048 18.975026 26.231126 33.487226 36.763077 40.649467 49.830059 60.382956 71.886290 84.053318 96.683045 103.12465 109.63116 116.19047 122.79212 129.42707 136.08749 142.76658 149.45838 19.946739 +997.0000 37.354870 47.379627 1.7013184 -0.085058287 -0.068041289 -0.042532958 7.6293654e-06 0.042557761 0.085064009 0.25521491 0.51039551 0.76561807 1.1909190 1.6162601 10.954910 20.293723 29.632449 38.971178 41.815337 45.462967 54.522911 65.231850 77.043187 89.606817 102.68676 109.36679 116.11813 122.92726 129.78259 136.67418 143.59345 150.53297 157.48629 19.916920 +998.0000 38.772316 77.475639 3.6093116 -0.18048084 -0.14435720 -0.090217531 7.6293945e-05 0.090248078 0.18045032 0.54139674 1.0828393 1.6242207 2.5265640 3.4288613 13.122008 22.815049 32.508147 42.201240 46.311971 50.842687 60.898696 71.948618 83.701669 95.951635 108.54914 114.94265 121.38419 127.86427 134.37466 140.90816 147.45850 154.02022 160.58850 19.975470 +999.0000 25.666351 30.932514 11.807006 -0.59034693 -0.47228117 -0.29517132 5.7220459e-06 0.29516947 0.59034979 1.7710470 3.5420989 5.3131512 8.2649020 11.216654 17.633242 24.049807 30.466385 36.882960 38.980277 42.016813 50.170259 60.268037 71.656733 83.917998 96.772944 103.36058 110.02956 116.76449 123.55226 130.38171 137.24326 144.12870 151.03092 19.946423 +1000.0000 36.852230 38.099586 91.382927 -4.5691667 -3.6553670 -2.2846193 -5.6743622e-05 2.2845378 4.5691075 13.707405 27.414838 41.122275 63.968002 86.813731 96.026721 105.23981 114.45285 123.66589 126.13908 129.56799 138.50247 149.35335 161.46878 174.43878 187.99145 194.92531 201.93931 209.01828 216.14930 223.32131 230.52479 237.75153 244.99443 19.883341 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_04.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_04.xvg new file mode 100644 index 0000000..2a80cff --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_04.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.04/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Glycine aRginine prOline Methionine Alanine Cystine Serine +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 4: (coul-lambda, vdw-lambda, bonded-lambda) = (0.0000, 0.0000, 0.0750)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 0.0750" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 42.937416 23.170765 5.3572497 -0.40179187 -0.34821174 -0.26785681 -0.13392556 1.9073486e-06 0.13393885 0.66966766 1.4732513 2.2768366 3.6161534 4.9554631 15.689772 26.424181 37.158541 47.892898 49.610823 52.290395 59.811827 69.388942 80.357288 92.282797 104.87107 111.34693 117.91651 124.56305 131.27225 138.03185 144.83132 151.66157 158.51474 19.881214 +1.0000 43.282749 -7.4337869 4.7541652 -0.35658127 -0.30903473 -0.23771498 -0.11885871 -2.8610229e-06 0.11887148 0.59426808 1.3073954 2.0205213 3.2090545 4.3976038 15.218324 26.038971 36.859661 47.680345 48.186901 50.132329 57.019877 66.569814 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0.059453413 0.29726237 0.65393296 1.0106168 1.6050948 2.1995758 11.291649 20.383632 29.475671 38.567701 41.555100 45.293700 54.467592 65.260853 77.152039 89.796672 102.95889 109.68018 116.47265 123.32265 130.21851 137.15019 144.10903 151.08758 158.07936 19.991070 +990.0000 49.903351 -2.0113595 0.65579587 -0.049163714 -0.042607663 -0.032772632 -0.016374875 -6.6757202e-06 0.016396798 0.081975430 0.18033908 0.27873231 0.44267748 0.60662262 13.082400 25.558264 38.034084 50.509910 51.150014 53.029237 59.449655 68.291992 78.707029 90.171524 102.34612 108.62511 115.00196 121.45867 127.98007 134.55328 141.16734 147.81287 154.48182 19.916677 +991.0000 32.374989 33.355228 6.7183437 -0.50387484 -0.43670571 -0.33591673 -0.16796243 -2.3841858e-06 0.16795379 0.83979195 1.8475432 2.8552870 4.5348734 6.2144737 14.308200 22.401951 30.495701 38.589453 40.752551 43.774769 51.783896 61.697242 72.926893 85.078779 97.879463 104.45992 111.13412 117.88583 124.70108 131.56782 138.47560 145.41539 152.37928 19.983849 +992.0000 30.467886 -30.034185 2.6314726 -0.19736905 -0.17105814 -0.13157985 -0.065789700 2.3841858e-06 0.065783933 0.32892691 0.72364877 1.1183591 1.7762393 2.4341026 10.051048 17.668018 25.284972 32.901931 32.348980 33.368180 38.732387 47.082363 57.351261 68.894623 81.300082 87.736248 94.292134 100.94627 107.68054 114.47963 121.33049 128.22197 135.14450 19.941214 +993.0000 32.943382 24.783207 15.204610 -1.1403773 -0.98831594 -0.76026154 -0.38013148 -3.1474978e-05 0.38007998 1.9005640 4.1812437 6.4619505 10.263092 14.064232 22.300038 30.535984 38.771854 47.007724 48.855071 51.736889 59.784298 69.963738 81.560471 94.118434 107.33358 114.11940 120.99626 127.94728 134.95811 142.01646 149.11181 156.23511 163.37853 19.987104 +994.0000 36.785229 90.226883 14.462719 -1.0847260 -0.94008353 -0.72315034 -0.36157852 8.5830688e-06 0.36154604 1.8078295 3.9772562 6.1466378 9.7623256 13.378005 22.574225 31.770632 40.966942 50.163259 54.930531 60.133237 71.497794 83.750204 96.580831 109.78956 123.24132 130.02772 136.84187 143.67610 150.52381 157.37935 164.23787 171.09517 177.94761 19.878708 +995.0000 29.872272 7.4548397 13.751766 -1.0313802 -0.89386442 -0.68759173 -0.34379423 -3.3378637e-06 0.34379554 1.7189727 3.7817326 5.8444986 9.2824316 12.720382 20.188464 27.656519 35.124586 42.592652 43.740650 46.161340 53.665650 63.550650 74.968245 87.408049 100.54152 107.29612 114.14679 121.07594 128.06865 135.11218 142.19564 149.30966 156.44615 19.851768 +996.0000 42.729538 34.936424 1.7211703 -0.12908778 -0.11187655 -0.086060904 -0.043029740 4.7684443e-07 0.043028295 0.21514675 0.47331181 0.73149833 1.1617929 1.5920806 12.274518 22.956848 33.639233 44.321614 46.564017 49.658805 57.764271 67.686866 78.833426 90.816674 103.37454 109.80963 116.32451 122.90436 129.53656 136.21030 142.91629 149.64655 156.39416 19.916761 +997.0000 25.975645 6.7613492 14.952005 -1.1214281 -0.97190428 -0.74761182 -0.37381363 -7.6293945e-06 0.37378466 1.8689889 4.1117977 6.3545908 10.092590 13.830593 20.324575 26.818431 33.312349 39.806269 40.817504 42.971886 49.796059 58.958777 69.669031 81.425351 93.895969 100.32526 106.85394 113.46393 120.13990 126.86882 133.63954 140.44250 147.26948 19.881147 +998.0000 35.047386 13.760462 34.608944 -2.5956788 -2.2495913 -1.7304542 -0.86524200 -2.8610229e-06 0.86519766 4.3260999 9.5174346 14.708777 23.361030 32.013263 40.775043 49.536926 58.298769 67.060609 68.453452 71.021136 78.664366 88.575469 99.951093 112.29974 125.30362 131.98145 138.74846 145.58778 152.48512 159.42835 166.40708 173.41246 180.43683 19.975065 +999.0000 33.832634 -1.9585921 9.1371584 -0.68528032 -0.59391256 -0.45685804 -0.22842526 -5.7220459e-06 0.22842979 1.1421561 2.5127244 3.8832960 6.1675858 8.4518666 16.909985 25.368195 33.826363 42.284529 42.908889 44.764853 51.207986 60.213393 70.932729 82.823009 95.521796 102.09308 108.77914 115.55988 122.41819 129.33948 136.31121 143.32262 150.36442 19.970633 +1000.0000 28.000420 36.438915 1.8405471 -0.13806012 -0.11965847 -0.092031185 -0.046021320 -2.2888184e-05 0.045998409 0.23004931 0.50611994 0.78222105 1.2423464 1.7024908 8.7026024 15.702685 22.702779 29.702880 32.063125 35.326709 43.809502 54.089392 65.548194 77.798177 90.583276 97.119353 103.72790 110.39483 117.10819 123.85779 130.63486 137.43191 144.24245 19.999155 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_05.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_05.xvg new file mode 100644 index 0000000..581a3ce --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_05.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.05/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# GROningen MAchine for Chemical Simulation +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 5: (coul-lambda, vdw-lambda, bonded-lambda) = (0.0000, 0.0000, 0.1000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 0.1000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 40.648857 -3.2338712 1.6508188 -0.16507998 -0.14857942 -0.12381189 -0.082542852 -0.041275233 -1.9073486e-06 0.16508666 0.41270277 0.66032514 1.0730380 1.4857379 11.647954 21.810168 31.972389 42.134605 42.695564 44.481307 50.742234 59.503450 69.923232 81.469053 93.788509 100.15976 106.64013 113.21033 119.85398 126.55713 133.30783 140.09583 146.91230 19.922373 +1.0000 44.569954 7.1746979 2.9418325 -0.29415274 -0.26479544 -0.22053826 -0.14698482 -0.073438987 6.1035156e-05 0.29424429 0.73546576 1.1767712 1.9122372 2.6477027 13.790349 24.932748 36.075250 47.217768 48.240006 50.397706 57.249556 66.500734 77.370282 89.352073 102.10471 108.69292 115.39078 122.17901 129.04120 135.96329 142.93321 149.94057 156.97637 19.959543 +2.0000 53.491425 -66.305054 4.4970355 -0.44970357 -0.40474848 -0.33727768 -0.22488230 -0.11244115 4.5776367e-05 0.44973409 1.1242436 1.7988142 2.9230429 4.0473319 17.420406 30.793156 44.166090 57.538979 55.347143 55.030428 58.404769 65.403381 74.742041 85.638791 97.592471 103.85664 110.26892 116.80340 123.43830 130.15522 136.93852 143.77493 150.65305 20.067701 +3.0000 39.643482 42.274746 25.877209 -2.5877361 -2.3289183 -1.9407754 -1.2938299 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+6.0000 32.369251 31.041740 4.0350895 -0.40348607 -0.36314281 -0.30263935 -0.20173541 -0.10086578 1.5258818e-05 0.40350515 1.0087762 1.6140510 2.6228234 3.6315920 11.723903 19.816224 27.908536 36.000852 38.072262 41.002987 48.685888 58.015404 68.413372 79.525497 91.120770 97.048347 103.04178 109.08849 115.17779 121.30056 127.44897 133.61630 139.79674 19.907000 +7.0000 47.615166 37.107479 6.7456398 -0.67454487 -0.60710755 -0.50593774 -0.33727053 -0.16862184 1.6212463e-05 0.67456824 1.6864104 2.6982631 4.3846793 6.0710763 17.974927 29.878662 41.782451 53.686248 56.048558 59.274222 67.637861 77.795304 89.152622 101.32832 114.06611 120.58790 127.18787 133.85155 140.56654 147.32224 154.10951 160.92047 167.74829 19.996023 +8.0000 41.106140 32.884495 1.2732955 -0.12730905 -0.11458468 -0.095500983 -0.063658103 -0.031827614 4.2915344e-06 0.12733719 0.31833532 0.50932106 0.82765362 1.1459793 11.422562 21.699015 31.975529 42.252048 44.371328 47.312851 55.065472 64.613603 75.387299 87.008498 99.217999 105.48414 111.83344 118.25093 124.72382 131.24113 137.79340 144.37247 150.97128 20.064224 +9.0000 53.043346 -9.8051329 2.0729268 -0.20730269 -0.18655816 -0.15546092 -0.10363919 -0.051814571 -9.5367432e-07 0.20729363 0.51822931 0.82917786 1.3474139 1.8656412 15.126453 28.387309 41.648151 54.908988 55.206859 56.825606 62.916987 71.628581 82.062073 93.658198 106.05026 112.46344 118.98849 125.60555 132.29781 139.05093 145.85266 152.69252 159.56145 19.978992 +10.0000 49.324642 -38.108578 5.8303843 -0.58301407 -0.52473073 -0.43726592 -0.29152539 -0.14575288 -4.7683716e-06 0.58304602 1.4576022 2.3321642 3.7897510 5.2473382 17.578478 29.909666 42.240819 54.571976 53.760742 54.677802 59.929887 68.103709 78.092449 89.265013 101.22989 107.42550 113.73000 120.12359 126.58966 133.11416 139.68515 146.29248 152.92740 19.975115 +11.0000 56.620132 -51.396786 1.9871359 -0.19869833 -0.17884223 -0.14903519 -0.099387310 -0.049678385 -1.5258791e-05 0.19868307 0.49678405 0.79491545 1.2916383 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52.805035 53.643904 58.777844 66.967061 77.091123 88.486003 100.73294 107.08563 113.55533 120.12074 126.76395 133.46987 140.22568 147.02048 153.84493 19.952631 +1000.0000 38.044155 25.075132 3.3949199 -0.33949196 -0.30554753 -0.25462660 -0.16974789 -0.084875822 -5.7220459e-06 0.33948529 0.84872615 1.3579556 2.2066942 3.0554241 12.566531 22.077515 31.588561 41.099604 42.944654 45.794238 53.707237 63.683963 75.031471 87.308566 100.22151 106.85059 113.56790 120.35714 127.20445 134.09798 141.02756 147.98444 154.96107 19.884405 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_06.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_06.xvg new file mode 100644 index 0000000..49d072d --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_06.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.06/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Great Red Owns Many ACres of Sand +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 6: (coul-lambda, vdw-lambda, bonded-lambda) = (0.0000, 0.0000, 0.2000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 0.2000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 44.216476 55.513092 2.9247775 -0.58494365 -0.55570064 -0.51183136 -0.43870953 -0.36560391 -0.29247063 6.6757202e-06 0.43872511 0.87743807 1.6086386 2.3398269 13.393904 24.448082 35.502207 46.556332 49.728670 53.592890 62.915178 73.787701 85.730498 98.418316 111.62423 118.36887 125.18605 132.06223 138.98577 145.94664 152.93613 159.94672 166.97185 19.929970 +1.0000 46.294239 -1.5617157 3.3049366 -0.66113991 -0.62806002 -0.57851649 -0.49587782 -0.41330017 -0.33063099 -9.1552734e-05 0.49555737 0.99134368 1.8175932 2.6437967 14.217398 25.790916 37.364506 48.938066 49.520809 51.241465 57.247386 65.695992 75.801090 87.049124 99.092477 105.33373 111.68913 118.13905 124.66675 131.25793 137.90030 144.58329 151.29777 20.001478 +2.0000 37.333855 -13.828564 21.121525 -4.2242742 -4.0131123 -3.6962361 -3.1681751 -2.6401749 -2.1121371 3.8146973e-05 3.1682515 6.3364949 11.616863 16.897226 26.230411 35.564027 44.897413 54.230797 54.378315 55.923855 62.002904 70.793072 81.343599 93.071657 105.59983 112.08101 118.67356 125.35744 132.11571 138.93401 145.80005 152.70334 159.63486 19.953888 +3.0000 43.967842 68.058838 4.0859084 -0.81719691 -0.77631780 -0.71502631 -0.61288814 -0.51074901 -0.40858987 -2.8610229e-06 0.61287302 1.2257602 2.2472581 3.2687325 14.260709 25.252623 36.244568 47.236518 51.013939 55.432197 65.700725 77.324047 89.859404 103.01693 116.59849 123.50287 130.46416 137.47075 144.51269 151.58138 158.66939 165.77028 172.87843 20.028950 +4.0000 42.091446 -13.231744 1.9342840 -0.38685772 -0.36751774 -0.33851064 -0.29014830 -0.24179024 -0.19343983 -2.8610229e-06 0.29013023 0.58027187 1.0638457 1.5474177 12.070276 22.593145 33.116010 43.638875 43.692982 44.967545 50.221984 58.011588 67.494656 78.134068 89.572789 95.512125 101.56571 107.71393 113.94017 120.23024 126.57200 132.95505 139.37040 19.888802 +5.0000 32.764626 62.957996 4.1617327 -0.83234084 -0.79071397 -0.72826557 -0.62424514 -0.52021897 -0.41618472 9.0599060e-06 0.62426794 1.2485274 2.2889570 3.3294071 11.520637 19.711728 27.902901 36.094069 39.665232 43.922562 53.846525 65.010839 76.961005 89.425535 102.22925 108.71951 115.25297 121.82004 128.41258 135.02358 141.64704 148.27776 154.91126 19.995218 +6.0000 49.154957 -10.846042 6.5767922 -1.3153837 -1.2496005 -1.1509543 -0.98653597 -0.82210994 -0.65768158 -1.7642975e-05 0.98650432 1.9730256 3.6172407 5.2614338 17.550039 29.838839 42.127558 54.416264 54.731057 56.438885 62.740611 71.617287 82.156968 93.811798 106.22825 112.64415 119.16702 125.77787 132.46059 139.20143 145.98866 152.81217 159.66327 19.936533 +7.0000 25.324568 59.902695 2.3106136 -0.46214563 -0.43902423 -0.40437265 -0.34662257 -0.28884959 -0.23107281 -1.9073486e-05 0.34657300 0.69318396 1.2708146 1.8484716 8.1797349 14.510820 20.841989 27.173169 30.555262 34.586856 44.048282 54.776481 66.315884 78.383422 90.794657 97.088531 103.42491 109.79399 116.18748 122.59836 129.02063 135.44922 141.87971 19.938307 +8.0000 40.281372 4.0078168 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115.59550 122.12094 128.69049 135.29451 141.92473 148.57402 19.974543 +11.0000 46.796638 11.979605 4.7002320 -0.94003981 -0.89303559 -0.82253019 -0.70502056 -0.58751571 -0.47001752 1.9073486e-06 0.70503956 1.4100714 2.5851050 3.7602122 15.459363 27.158545 38.857727 50.556907 51.819352 54.217092 61.548274 71.278602 82.628332 95.092210 108.32911 115.16023 122.10143 129.13337 136.23955 143.40582 150.61999 157.87158 165.15149 19.873453 +12.0000 29.176090 34.825859 15.512884 -3.1025760 -2.9474462 -2.7147596 -2.3269356 -1.9391091 -1.5512923 -3.8146973e-06 2.3269341 4.6538618 8.5320885 12.410309 19.704239 26.998335 34.292351 41.586364 44.063256 47.673764 57.041582 68.166860 80.336505 93.160051 106.40117 113.12829 119.90677 126.72492 133.57292 140.44250 147.32660 154.21923 161.11523 20.036304 +13.0000 38.647820 -13.630186 2.1236858 -0.42473003 -0.40350199 -0.37165887 -0.31855098 -0.26546788 -0.21237384 -9.5367432e-06 0.31855217 0.63709822 1.1680243 1.6989408 11.360860 21.022834 30.684776 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-0.25416698 -0.20335838 4.3869019e-05 0.30511862 0.61020094 1.1186113 1.6270843 9.5580375 17.488875 25.419775 33.350664 37.358965 41.865644 51.996815 63.182750 75.071098 87.430287 100.10260 106.52029 112.97756 119.46539 125.97605 132.50295 139.04039 145.58347 152.12795 19.947086 +17.0000 46.499908 62.200367 3.4113183 -0.68225789 -0.64813326 -0.59696636 -0.51169008 -0.42642236 -0.34112513 7.6293909e-06 0.51170731 1.0234089 1.8762281 2.7290595 14.354002 25.978995 37.603958 49.228931 52.680932 56.728712 66.195051 76.994159 88.713291 101.07242 113.87561 120.39818 126.98237 133.61639 140.29009 146.99472 153.72265 160.46731 167.22292 19.882641 +18.0000 47.107029 18.583511 4.0312700 -0.80625582 -0.76594741 -0.70547646 -0.60468996 -0.50391054 -0.40313220 -5.7220605e-06 0.60469484 1.2093763 2.2171898 3.2250113 15.001757 26.778516 38.555267 50.332020 51.949167 54.701290 62.585380 72.582472 83.918093 96.128058 108.91705 115.46459 122.08860 128.77383 135.50741 142.27849 149.07779 155.89744 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4.9950123 -0.99900401 -0.94905578 -0.87413870 -0.74925289 -0.62438235 -0.49949366 9.5367432e-07 0.74925244 1.4984959 2.7472421 3.9960006 11.051246 18.106488 25.161722 32.216961 36.406559 41.077934 51.545771 63.121826 75.470554 88.358742 101.62017 108.35171 115.13395 121.95659 128.81074 135.68867 142.58363 149.48980 156.40204 19.959433 +981.0000 43.516144 -48.407448 8.5903177 -1.7180598 -1.6321528 -1.5033171 -1.2885630 -1.0737859 -0.85904706 -3.8144644e-06 1.2885344 2.5770915 4.7246749 6.8722579 17.751195 28.630303 39.509321 50.388342 49.040574 49.454761 53.956379 61.708733 71.520951 82.686214 94.758729 101.03917 107.44438 113.95174 120.54231 127.20011 133.91161 140.66528 147.45130 19.928848 +982.0000 44.575382 19.205608 9.1566639 -1.8313282 -1.7397787 -1.6024173 -1.3734930 -1.1446184 -0.91566741 -1.5258789e-05 1.3734682 2.7469876 5.0361454 7.3253224 18.469250 29.613057 40.756934 51.900806 53.488606 56.126383 63.663862 73.271212 84.233054 96.104587 108.59414 115.00593 121.50281 128.06896 134.69092 141.35724 148.05810 154.78510 161.53097 19.871777 +983.0000 38.803944 -2.4200084 5.1394911 -1.0278887 -0.97651950 -0.89940615 -0.77091411 -0.64243156 -0.51394337 1.3351440e-05 0.77093315 1.5418607 2.8267144 4.1116081 13.812499 23.513499 33.214443 42.915388 43.591836 45.595928 52.430897 61.813410 72.834233 84.939958 97.775025 104.38843 111.10139 117.89529 124.75450 131.66573 138.61769 145.60076 152.60663 19.896132 +984.0000 37.775623 -10.371975 1.8721179 -0.37442645 -0.35572650 -0.32762160 -0.28084321 -0.23402190 -0.18721657 -3.8146973e-06 0.28081146 0.56162420 1.0296604 1.4976820 10.941622 20.385525 29.829441 39.273359 39.529475 41.095485 47.096706 55.764812 66.206115 77.856381 90.341886 96.814345 103.40598 110.09618 116.86746 123.70486 130.59556 137.52854 144.49429 20.025726 +985.0000 28.196114 80.443092 1.6345198 -0.32693163 -0.31054542 -0.28605051 -0.24518370 -0.20433404 -0.16347392 -6.6757202e-06 0.24515125 0.49035880 0.89899358 1.3076111 8.3567033 15.405674 22.454717 29.503751 33.808701 38.590102 49.190006 60.745832 72.927298 85.523702 98.393385 104.89858 111.43745 118.00189 124.58494 131.18065 137.78384 144.39007 150.99547 19.974258 +986.0000 33.399487 3.7706051 5.5267334 -1.1053759 -1.0500714 -0.96718799 -0.82902631 -0.69083601 -0.55268723 2.0503998e-05 0.82901967 1.6580137 3.0397013 4.4213837 12.771323 21.121129 29.471014 37.820883 38.633992 40.527924 46.772063 55.374609 65.588522 76.920329 89.033256 95.305998 101.69140 108.17020 114.72599 121.34468 128.01416 134.72401 141.46521 19.959972 +987.0000 26.116676 81.831230 8.3808861 -1.6761858 -1.5923665 -1.4666494 -1.2571310 -1.0476060 -0.83808863 -7.6293945e-06 1.2571311 2.5142677 4.6094759 6.7047088 13.233852 19.763034 26.292201 32.821362 37.202287 42.090045 53.041364 65.143055 78.041140 91.491721 105.32209 112.33919 119.40720 126.51552 133.65498 140.81766 147.99665 155.18595 162.38031 19.902407 +988.0000 34.247437 55.592964 6.3143425 -1.2629157 -1.1997427 -1.1050305 -0.94716808 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19.954817 +991.0000 52.082794 -6.5338378 4.5983882 -0.91968006 -0.87369857 -0.80470080 -0.68975969 -0.57479376 -0.45983860 6.6757202e-06 0.68975955 1.3795264 2.5291188 3.6787162 16.699313 29.720061 42.740735 55.761408 56.189644 57.888224 64.041644 72.728710 83.079611 94.552624 106.79321 113.12288 119.56042 126.08671 132.68556 139.34320 146.04781 152.78933 159.55902 20.017756 +992.0000 46.747311 37.873894 4.3553009 -0.87105340 -0.82751279 -0.76217184 -0.65329029 -0.54441825 -0.43553481 3.8146973e-06 0.65330070 1.3065937 2.3954173 3.4842361 15.171130 26.857924 38.544758 50.231596 52.667954 56.027628 64.789809 75.466709 87.422971 100.25028 113.67427 120.54805 127.50428 134.52744 141.60433 148.72361 155.87552 163.05166 170.24475 19.884451 +993.0000 35.492683 51.314213 2.9784796 -0.59570211 -0.56590492 -0.52123631 -0.44677050 -0.37230706 -0.29783699 2.3841858e-06 0.44677335 0.89353198 1.6381758 2.3827813 11.255945 20.129136 29.002324 37.875499 40.875331 44.602942 53.634282 64.118693 75.561835 87.652051 100.18163 106.56438 113.00660 119.49658 126.02431 132.58121 139.15990 145.75401 152.35799 19.925562 +994.0000 32.129539 2.6842535 4.5900693 -0.91803098 -0.87211503 -0.80326065 -0.68851131 -0.57376245 -0.45901358 -5.7220459e-06 0.68850553 1.3770094 2.5245345 3.6720583 11.704436 19.736807 27.769186 35.801565 36.723553 38.932547 46.015033 55.444892 66.356688 78.237323 90.762168 97.195936 103.71600 110.30569 116.95100 123.64008 130.36287 137.11080 143.87652 19.975561 +995.0000 50.460922 -3.3848426 2.8034587 -0.56069368 -0.53266124 -0.49060673 -0.42051359 -0.35042375 -0.28034922 2.1457672e-06 0.42051560 0.84104043 1.5419002 2.2427688 14.858015 27.473233 40.088480 52.703713 53.289967 55.137102 61.534765 70.395313 80.863318 92.412078 104.69879 111.04315 117.49096 124.02375 130.62594 137.28419 143.98713 150.72501 157.48940 19.874723 +996.0000 40.791267 57.596512 3.7403424 -0.74807608 -0.71067838 -0.65455203 -0.56109354 -0.46755084 -0.37404162 -7.8678131e-06 0.56104505 1.1220952 2.0571834 2.9922677 13.190216 23.387936 33.585764 43.783598 47.096252 51.151826 60.927934 72.279865 84.690736 97.822626 111.44591 118.38957 125.39970 132.46314 139.56863 146.70649 153.86838 161.04711 168.23644 19.937567 +997.0000 35.876087 45.018970 3.8833265 -0.77667187 -0.73784673 -0.67959636 -0.58251370 -0.48543006 -0.38834739 -2.8759241e-06 0.58248852 1.1650056 2.1358180 3.1066582 12.075703 21.044702 30.013723 38.982749 41.688136 45.170589 53.863594 64.176249 75.564840 87.678601 100.28240 106.71523 113.21381 119.76506 126.35788 132.98281 139.63170 146.29763 152.97456 19.886257 +998.0000 29.722454 55.230007 10.552312 -2.1104548 -2.0049550 -1.8466547 -1.5828396 -1.3190466 -1.0552426 7.6591969e-06 1.5828545 3.1656897 5.8037641 8.4418581 15.872415 23.303052 30.733642 38.164241 41.377556 45.356770 54.994336 66.184974 78.394814 91.284865 104.62997 111.42279 118.27527 125.17496 132.11129 139.07522 146.05898 153.05592 160.06028 20.013742 +999.0000 34.411671 42.957603 12.473470 -2.4946901 -2.3699861 -2.1828959 -1.8710508 -1.5592028 -1.2473550 -1.6003847e-05 1.8709783 3.7420328 6.8603860 9.9787646 18.581642 27.184593 35.787506 44.390424 47.036962 50.535744 59.425193 70.082914 81.910859 94.524569 107.66743 114.37980 121.16278 128.00223 134.88615 141.80430 148.74793 155.70956 162.68272 19.978346 +1000.0000 31.020578 36.553020 11.841249 -2.3682761 -2.2498757 -2.0722415 -1.7761912 -1.4801408 -1.1841440 -3.4287572e-05 1.7761951 3.5523405 6.5126572 9.4729729 17.228087 24.983307 32.738453 40.493599 42.975513 46.516835 55.753569 66.849152 79.091639 92.067780 105.51993 112.36918 119.27866 126.23531 133.22817 140.24796 147.28680 154.33798 161.39574 19.969431 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_07.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_07.xvg new file mode 100644 index 0000000..985c293 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_07.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.07/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Grunge ROck MAChoS +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 7: (coul-lambda, vdw-lambda, bonded-lambda) = (0.0000, 0.0000, 0.3500)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 0.3500" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 40.914864 8.1778450 1.0136422 -0.35478526 -0.34466458 -0.32945231 -0.30412604 -0.27878116 -0.25342914 -0.15206683 -2.2411346e-05 0.15202773 0.40544021 0.65884882 10.887628 21.116325 31.345066 41.573806 42.640138 44.837140 51.773699 61.126031 72.111915 84.221461 97.109979 103.76838 110.53760 117.39815 124.33347 131.32937 138.37363 145.45577 152.56672 19.907015 +1.0000 45.257645 -80.606911 1.1862962 -0.41524187 -0.40334839 -0.38555394 -0.35587364 -0.32621623 -0.29661223 -0.17793682 1.5258789e-05 0.17795202 0.47452626 0.77106962 12.085324 23.399804 34.714190 46.028558 43.653102 43.750511 48.443803 56.739929 67.170928 78.961132 91.649824 98.234594 104.94191 111.74944 118.63851 125.59335 132.60059 139.64887 146.72842 19.908337 +2.0000 33.993835 86.370216 5.8244138 -2.0385249 -1.9802960 -1.8929050 -1.7473056 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-0.54310290 -0.49786025 -0.45254895 -0.27154690 7.1529066e-06 0.27157748 0.72413361 1.1766974 13.413076 25.649403 37.885753 50.122091 51.930034 54.727205 62.518741 72.372259 83.602368 95.768623 108.57624 115.15433 121.82159 128.56162 135.36046 142.20618 149.08856 155.99882 162.92937 19.898914 +994.0000 42.105362 55.433449 1.2005539 -0.42021006 -0.40819690 -0.39019622 -0.36019000 -0.33016089 -0.30015468 -0.18010692 -8.5829524e-06 0.18008214 0.48021299 0.78036672 11.306672 21.833004 32.359328 42.885656 46.050676 49.905927 59.223594 70.122324 82.125612 94.905678 108.23104 115.04411 121.93474 128.88883 135.89425 142.94050 150.01843 157.12014 164.23870 19.903383 +995.0000 49.950211 -27.134317 8.6155424 -3.0154419 -2.9292865 -2.8000514 -2.5846648 -2.3692724 -2.1538877 -1.2923316 1.9064173e-06 1.2923326 3.4462152 5.6001034 18.087576 30.575170 43.062705 55.550238 55.100060 56.161880 61.516092 69.794546 79.964601 91.395939 103.68271 110.05816 116.55282 123.14542 129.81802 136.55544 143.34476 150.17495 157.03652 19.840899 +996.0000 44.943558 0.55578780 2.5740490 -0.90093148 -0.87518431 -0.83656594 -0.77221376 -0.70787206 -0.64353514 -0.38611877 -1.6212580e-05 0.38609874 1.0296112 1.6731375 12.908924 24.144895 35.380773 46.616657 47.508963 49.807617 57.286936 67.271659 78.813563 91.359524 104.56480 111.34095 118.20369 125.13578 132.12280 139.15256 146.21479 153.30073 160.40291 20.013233 +997.0000 32.961449 9.8145819 28.724648 -10.053624 -9.7663777 -9.3355017 -8.6173793 -7.8992782 -7.1811521 -4.3086896 1.6212463e-05 4.3087053 11.489868 18.671030 26.911404 35.151789 43.392162 51.632541 52.783108 55.065916 62.168649 71.674528 82.801316 95.041244 108.05187 114.76881 121.59515 128.51159 135.50169 142.55135 149.64849 156.78271 163.94498 19.991152 +998.0000 30.683008 37.150963 2.8244267 -0.98853648 -0.96030365 -0.91793964 -0.84732945 -0.77671781 -0.70611718 -0.42365021 -9.5367432e-07 0.42366254 1.1297699 1.8358759 9.5066569 17.177385 24.848139 32.518893 34.889263 38.141216 46.627127 56.996582 68.639326 81.156034 94.275401 100.99939 107.80756 114.68438 121.61659 128.59283 135.60330 142.63955 149.69427 19.949108 +999.0000 33.417641 35.295036 16.772964 -5.8705244 -5.7027909 -5.4511926 -5.0318761 -4.6125557 -4.1932393 -2.5159352 5.7220459e-06 2.5159502 6.7091970 10.902440 19.256882 27.611254 35.965661 44.320070 46.687553 50.071983 59.061320 70.107703 82.514895 95.842423 109.79741 116.94446 124.17772 131.48085 138.83996 146.24311 153.68010 161.14209 168.62146 20.007132 +1000.0000 28.248344 15.549286 8.1370182 -2.8479593 -2.7666020 -2.6445352 -2.4411188 -2.2376964 -2.0342700 -1.2205749 -1.4066696e-05 1.2205651 3.2547934 5.2890608 12.351230 19.413228 26.475321 33.537415 34.946767 37.438771 44.846294 54.551250 65.809097 78.135711 91.203472 97.941014 104.78382 111.71327 118.71346 125.77078 132.87349 140.01150 147.17604 19.812962 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_08.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_08.xvg new file mode 100644 index 0000000..0fb3845 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_08.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.08/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Glycine aRginine prOline Methionine Alanine Cystine Serine +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 8: (coul-lambda, vdw-lambda, bonded-lambda) = (0.0000, 0.0000, 0.5000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 0.5000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 51.258450 12.796741 1.2528543 -0.62642574 -0.61390864 -0.59511964 -0.56379399 -0.53247502 -0.50114794 -0.37586632 -0.18793815 -3.8146973e-06 0.31320167 0.62642479 13.441019 26.255642 39.070252 51.884862 53.205892 55.680112 63.154535 72.969949 84.332202 96.740203 109.86276 116.61817 123.47302 130.40917 137.41119 144.46595 151.56217 158.69019 165.84163 19.915905 +1.0000 50.473415 20.386204 5.9966450 -2.9983187 -2.9383351 -2.8483968 -2.6984693 -2.5485588 -2.3986504 -1.7989850 -0.89948630 1.3351440e-05 1.4991755 2.9983397 15.616772 28.235115 40.853503 53.471892 55.088686 57.737790 65.377518 75.262851 86.681199 99.161673 112.38214 119.19634 126.11618 133.12307 140.20114 147.33675 154.51812 161.73513 168.97897 19.914057 +2.0000 56.605919 5.2055969 12.514896 -6.2574165 -6.1322773 -5.9445424 -5.6316553 -5.3188086 -5.0059310 -3.7544389 -1.8772027 2.3365021e-05 3.1287515 6.2574768 20.408963 34.560441 48.711921 62.863403 63.771278 65.787473 72.295675 81.145773 91.575798 103.09237 115.36304 121.70607 128.15683 134.69660 141.30944 147.98170 154.70167 161.45928 168.24580 19.906244 +3.0000 23.093489 36.177399 2.6847923 -1.3424114 -1.3155253 -1.2752649 -1.2081642 -1.1410138 -1.0738978 -0.80544531 -0.40269977 1.9073486e-05 0.67121732 1.3424038 7.1157999 12.889139 18.662520 24.435894 26.737408 29.880198 38.031339 47.925001 58.972017 70.794559 83.140956 89.454365 95.838432 102.27936 108.76548 115.28682 121.83488 128.40241 134.98313 19.916092 +4.0000 39.710491 -17.356852 1.2138469 -0.60692251 -0.59478309 -0.57657634 -0.54624066 -0.51589161 -0.48554307 -0.36415410 -0.18208611 -1.3828278e-05 0.30345219 0.60691822 10.534458 20.462091 30.389683 40.317273 40.335640 41.816538 47.852561 56.632861 67.167658 78.862531 91.338387 97.786722 104.34242 110.98578 117.70023 124.47173 131.28832 138.13982 145.01746 19.991570 +5.0000 40.810963 54.054710 3.6226742 -1.8113381 -1.7751123 -1.7207760 -1.6302120 -1.5396451 -1.4490716 -1.0868052 -0.54340982 -6.6757202e-06 0.90566075 1.8113285 12.014059 22.216797 32.419530 42.622262 45.745784 49.593094 58.918712 69.800189 81.738215 94.403587 107.57053 114.29033 121.07957 127.92503 134.81542 141.74097 148.69325 155.66496 162.64977 19.925257 +6.0000 50.849998 -32.753956 1.2948530 -0.64742839 -0.63447223 -0.61505230 -0.58268908 -0.55030297 -0.51794215 -0.38846472 -0.19421437 2.8610229e-06 0.32370567 0.64742839 13.359978 26.072424 38.784927 51.497426 50.786553 51.626114 56.635135 64.674513 74.685426 86.017712 98.250759 104.61277 111.10139 117.69439 124.37299 131.12127 137.92563 144.77447 151.65782 19.995062 +7.0000 47.309650 0.83325154 5.2821140 -2.6410484 -2.5882192 -2.5090003 -2.3769375 -2.2448941 -2.1128213 -1.5846270 -0.79229856 1.3351440e-05 1.3205423 2.6410661 14.468501 26.295889 38.123311 49.950720 50.666947 52.525129 58.740128 67.263830 77.305068 88.366179 100.12034 106.18498 112.34551 118.58440 124.88682 131.24020 137.63383 144.05855 150.50649 20.049566 +8.0000 36.254318 -61.313503 4.9866090 -2.4933069 -2.4434394 -2.3686421 -2.2439836 -2.1193236 -1.9946502 -1.4959841 -0.74799931 -9.5367432e-07 1.2466464 2.4933026 11.556801 20.620429 29.683993 38.747555 36.816633 36.773343 40.696218 48.222217 58.061792 69.436788 81.851509 88.341275 94.976547 101.73180 108.58559 115.51979 122.51896 129.56999 136.66160 19.860956 +9.0000 37.086678 33.232456 2.7897954 -1.3948939 -1.3669788 -1.3251423 -1.2554079 -1.1856468 -1.1159182 -0.83692050 -0.41847599 1.4305115e-05 0.69745255 1.3949034 10.666610 19.938277 29.209964 38.481651 40.660298 43.721167 51.796999 61.696854 72.804412 84.725314 97.197135 103.58098 110.03963 116.55866 123.12585 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156.14326 163.27366 170.42644 20.065430 +998.0000 58.771736 -16.852268 7.1450987 -3.5725245 -3.5010926 -3.3939143 -3.2152792 -3.0366440 -2.8580385 -2.1435144 -1.0717475 0.0000000 1.7862921 3.5725646 18.265636 32.958489 47.651447 62.344408 62.420970 63.990404 70.206597 79.141494 89.808271 101.62090 114.20636 120.70768 127.31556 134.01056 140.77625 147.59873 154.46613 161.36834 168.29665 19.883764 +999.0000 39.704262 66.149376 3.4785755 -1.7392633 -1.7044929 -1.6523093 -1.5653396 -1.4783785 -1.3914330 -1.0435633 -0.52177894 7.3909760e-06 0.86966300 1.7392875 11.665416 21.591424 31.517489 41.443551 45.136695 49.482099 59.604213 71.059827 83.401226 96.341098 109.68549 116.46530 123.29870 130.17452 137.08323 144.01662 150.96758 157.93000 164.89854 19.889862 +1000.0000 42.469467 4.2796755 5.0542383 -2.5271122 -2.4765684 -2.4007587 -2.2743989 -2.1480410 -2.0216908 -1.5162607 -0.75812876 7.1525574e-06 1.2635753 2.5271299 13.144547 23.761874 34.379246 44.996614 45.875619 47.886207 54.401263 63.232171 73.589478 84.973010 97.053146 103.28141 109.60569 116.00827 122.47420 128.99077 135.54717 142.13418 148.74384 19.998226 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_09.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_09.xvg new file mode 100644 index 0000000..cc4e892 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_09.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.09/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# GROningen Mixture of Alchemy and Childrens' Stories +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 9: (coul-lambda, vdw-lambda, bonded-lambda) = (0.0000, 0.0000, 0.7500)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 0.7500" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 48.289532 24.738358 1.2738348 -0.95538378 -0.94263780 -0.92353743 -0.89168441 -0.85983042 -0.82798837 -0.70061442 -0.50953156 -0.31845438 -1.9073486e-06 0.31845498 12.390855 24.463236 36.535624 48.608014 50.504850 53.475394 61.640335 71.784285 83.200481 95.464360 108.30172 114.87486 121.52644 128.24162 135.00778 141.81415 148.65146 155.51178 162.38822 19.912989 +1.0000 34.801624 -30.572075 2.2723024 -1.7042878 -1.6815247 -1.6474673 -1.5906664 -1.5338369 -1.4770442 -1.2498068 -0.90894854 -0.56811225 -3.5762787e-05 0.56803751 9.2685855 17.968876 26.669305 35.369722 34.839621 35.926222 41.389158 49.697298 59.770644 70.985736 82.956878 89.143851 95.432834 101.80472 108.24354 114.73585 121.27027 127.83716 134.42826 20.040323 +2.0000 36.392223 -0.50632727 3.2246423 -2.4185466 -2.3862339 -2.3379301 -2.2572733 -2.1766983 -2.0960527 -1.7736251 -1.2898958 -0.80618179 -6.4611435e-05 0.80608815 9.9042371 19.002187 28.100254 37.198288 37.907441 39.849636 46.403770 55.412739 66.037470 77.754940 90.221646 96.659620 103.20306 109.83323 116.53426 123.29258 130.09657 136.93628 143.80308 19.787113 +3.0000 52.287277 37.369904 1.8359780 -1.3769870 -1.3586162 -1.3310861 -1.2851871 -1.2392834 -1.1933801 -1.0097756 -0.73439515 -0.45898986 -1.4305115e-06 0.45900011 13.530774 26.602594 39.674399 52.746196 55.060416 58.154089 66.147210 75.910565 86.909434 98.779399 111.26477 117.67871 124.18189 130.75889 137.39642 144.08298 150.80859 157.56461 164.34346 19.903042 +4.0000 44.300114 5.6158876 6.3510032 -4.7632601 -4.6997365 -4.6044624 -4.4456983 -4.2869312 -4.1281555 -3.4930475 -2.5403941 -1.5877657 2.3841858e-07 1.5877600 12.662880 23.737856 34.812914 45.887968 46.910977 49.161855 56.258359 65.685393 76.611054 88.530785 101.11999 107.59457 114.16061 120.80100 127.50127 134.24917 141.03421 147.84744 154.68117 19.986132 +5.0000 40.809708 9.9704695 2.1383219 -1.6037447 -1.5823653 -1.5502838 -1.4968344 -1.4433706 -1.3899135 -1.1760785 -0.85534263 -0.53458285 -4.7683716e-06 0.53457236 10.737113 20.939474 31.141929 41.344379 42.508366 44.798457 51.842328 61.164514 71.987096 83.820217 96.341119 102.78779 109.32959 115.94901 122.63121 129.36356 136.13526 142.93707 149.76101 19.961891 +6.0000 33.241108 44.741066 3.8410950 -2.8808019 -2.8424034 -2.7847869 -2.6887639 -2.5927355 -2.4967005 -2.1126044 -1.5364331 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124.49733 131.33316 138.20170 145.09467 152.00492 19.936989 +12.0000 41.743431 67.185486 2.6730900 -2.0047908 -1.9780694 -1.9379626 -1.8711382 -1.8043109 -1.7374913 -1.4701718 -1.0692149 -0.66825151 2.4795532e-05 0.66829538 11.104227 21.540056 31.975933 42.411812 46.112414 50.396095 60.263315 71.358213 83.278365 95.760880 108.62624 115.16141 121.74788 128.37520 135.03437 141.71767 148.41839 155.13075 161.84970 19.930998 +13.0000 40.862984 -9.4352798 8.4704380 -6.3528290 -6.2681093 -6.1410528 -5.9293223 -5.7175460 -5.5057851 -4.6587336 -3.3881755 -2.1176100 2.9103830e-11 2.1176090 12.333182 22.549086 32.764830 42.980575 43.394699 45.250557 51.936690 61.243950 72.211458 84.269497 97.056779 103.64549 110.33301 117.10065 123.93273 130.81594 137.73897 144.69219 151.66733 19.938150 +14.0000 50.984955 -73.973740 3.6634245 -2.7475305 -2.7109573 -2.6559983 -2.5644050 -2.4727888 -2.3812185 -2.0148913 -1.4653928 -0.91587925 -1.5258789e-05 0.91588640 13.662078 26.408361 39.154611 51.900870 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b/src/alchemtest/gmx/ABFE/complex/dhdl_10.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.10/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Good ROcking Metal Altar for Chronical Sinners +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 10: (coul-lambda, vdw-lambda, bonded-lambda) = (0.0000, 0.0000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 39.712883 39.393620 0.96749967 -0.96749020 -0.95781901 -0.94330270 -0.91910376 -0.89493152 -0.87074213 -0.77398834 -0.62885958 -0.48374224 -0.24186921 2.2888184e-05 9.9280938 19.856417 29.784620 39.712824 42.157421 45.420040 53.789331 63.913957 75.226124 87.353360 100.04232 106.53983 113.11563 119.75522 126.44622 133.17798 139.94135 146.72842 153.53235 19.922346 +1.0000 46.681534 -25.650755 2.5856476 -2.5856771 -2.5598064 -2.5210283 -2.4563852 -2.3917417 -2.3271067 -2.0685348 -1.6806977 -1.2928286 -0.64643359 -2.7656555e-05 11.670360 23.340779 35.011180 46.681574 46.281996 47.365935 52.744047 61.065366 71.314990 82.863460 95.300356 101.76140 108.34767 115.03722 121.81146 128.65460 135.55317 142.49563 149.47205 19.866692 +2.0000 34.682430 -10.934383 4.5823689 -4.5824001 -4.5365585 -4.4678149 -4.3532538 -4.2386981 -4.1241470 -3.6659040 -2.9785447 -2.2911940 -1.1456122 -1.4066696e-05 8.6706166 17.341199 26.011798 34.682402 35.001866 36.754464 43.278444 52.495073 63.427537 75.489600 88.308426 94.920745 101.63612 108.43532 115.30215 122.22292 129.18596 136.18136 143.20057 19.916233 +3.0000 41.985790 4.5634713 1.6763097 -1.6763097 -1.6595676 -1.6343991 -1.5924923 -1.5505831 -1.5086892 -1.3410401 -1.0895984 -0.83815390 -0.41906691 -4.7683716e-06 10.496515 20.992925 31.489395 41.985859 42.844999 44.794463 51.163622 59.894875 70.231728 81.676705 93.891895 100.21172 106.64162 113.16246 119.75794 126.41414 133.11907 139.86246 146.63541 20.042564 +4.0000 47.389484 66.977020 3.9249096 -3.9249010 -3.8856538 -3.8267859 -3.7286593 -3.6305347 -3.5324072 -3.1399248 -2.5511904 -1.9624481 -0.98122549 4.7683716e-06 11.847361 23.694745 35.542112 47.389482 51.062208 55.300946 65.087940 76.155525 88.112209 100.69004 113.70006 120.32297 127.00592 133.73739 140.50745 147.30746 154.12994 160.96840 167.81714 19.958908 +5.0000 47.818035 -4.1267648 2.6330612 -2.6330729 -2.6067360 -2.5672420 -2.5014208 -2.4355928 -2.3697591 -2.1064549 -1.7114963 -1.3165534 -0.65828288 -2.0027161e-05 11.954563 23.909045 35.863576 47.818106 48.427148 50.385266 57.146446 66.452494 77.387965 89.402007 102.14281 108.70908 115.37527 122.12302 128.93682 135.80351 142.71187 149.65232 156.61659 19.972919 +6.0000 41.635578 46.676991 1.0494176 -1.0494171 -1.0389218 -1.0231886 -0.99694149 -0.97072369 -0.94448492 -0.83954030 -0.68211669 -0.52470380 -0.26236063 2.6226044e-06 10.408936 20.817811 31.226715 41.635618 44.442319 48.037310 56.912069 67.313389 78.701849 90.745072 103.22627 109.58309 115.99794 122.45906 128.95645 135.48160 142.02718 148.58691 155.15537 19.899424 +7.0000 51.268250 4.3187237 0.82084590 -0.82084405 -0.81263559 -0.80032481 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/home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.11/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Getting the Right Output Means no Artefacts in Calculating Stuff +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 11: (coul-lambda, vdw-lambda, bonded-lambda) = (0.2500, 0.0000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.2500" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 35.650349 58.785202 1.6568234 -10.569394 -10.552834 -10.527978 -10.486561 -10.445148 -10.403724 -10.238037 -9.9895176 -9.7409903 -9.3267844 -8.9125785 -1.9073486e-06 8.9126262 17.825235 26.737835 30.063721 34.063290 43.612333 54.667430 66.761685 79.579073 92.898939 99.696115 106.56343 113.48767 120.45747 127.46301 134.49577 141.54838 148.61439 19.919025 +1.0000 27.516872 22.140623 1.3448695 -8.2241575 -8.2107321 -8.1905410 -8.1569230 -8.1233008 -8.0896834 -7.9551983 -7.7534617 -7.5517489 -7.2155143 -6.8792913 -1.0013580e-05 6.8791416 13.758368 20.637587 22.427143 25.344588 33.551356 43.870172 55.530597 68.069067 81.189710 87.903945 94.695088 101.54776 108.44900 115.38783 122.35491 129.34227 136.34307 19.980854 +2.0000 40.227028 75.955559 0.89077818 -10.947563 -10.938673 -10.925304 -10.903037 -10.880783 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-6.3439636 -5.9050351 -5.4661096 -4.7345565 -4.0030068 5.2452087e-06 4.0029028 8.0058671 12.008827 16.445419 21.335159 32.129605 43.882774 56.276268 69.100113 82.210197 88.839501 95.504587 102.19700 108.90949 115.63580 122.37052 129.10897 135.84708 20.061140 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_12.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_12.xvg new file mode 100644 index 0000000..fa5ec6a --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_12.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.12/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# GRowing Old MAkes el Chrono Sweat +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 12: (coul-lambda, vdw-lambda, bonded-lambda) = (0.5000, 0.0000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.5000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 27.770388 52.669132 0.64261025 -14.527809 -14.521377 -14.511742 -14.495671 -14.479598 -14.463534 -14.399287 -14.302891 -14.206500 -14.045847 -13.885187 -6.9426519 2.8610229e-06 6.9426006 13.885197 16.972595 20.822303 30.169200 41.021533 52.851757 65.329973 78.239261 84.807336 91.431482 98.099887 104.80251 111.53082 118.27748 125.03625 131.80169 19.903906 +1.0000 14.166611 74.336990 2.4889331 -9.5722687 -9.5473031 -9.5100301 -9.4477915 -9.3855834 -9.3233601 -9.0744515 -8.7010964 -8.3277870 -7.7055535 -7.0832901 -3.5417863 7.6293945e-06 3.5416717 7.0833311 11.119732 15.710970 26.161217 37.833603 50.340420 63.420556 76.892289 83.732934 90.625883 97.560292 104.52685 111.51748 118.52520 125.54399 132.56855 19.921577 +2.0000 34.457390 65.808449 2.1537209 -19.382429 -19.360903 -19.328585 -19.274754 -19.220902 -19.167064 -18.951691 -18.628627 -18.305578 -17.767147 -17.228726 -8.6143117 -1.1920929e-05 8.6143493 17.228702 20.847313 25.037590 34.730963 45.694739 57.528644 69.962092 82.806759 89.339781 95.928491 102.56173 109.22992 115.92481 122.63926 129.36711 136.10298 20.002422 +3.0000 44.499741 23.744064 3.7634060 -26.013250 -25.975610 -25.919166 -25.825075 -25.730985 -25.636904 -25.260567 -24.696059 -24.131544 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-17.484397 -17.412148 -17.339918 -17.267654 -16.978673 -16.545152 -16.111673 -15.389163 -14.666685 -7.3331649 3.8109720e-06 7.3333519 14.666695 18.336454 22.604746 32.473625 43.599784 55.570804 68.117480 81.055942 87.630008 94.256535 100.92479 107.62556 114.35093 121.09401 127.84888 134.61036 19.945486 +1000.0000 29.052362 54.264393 3.5901020 -18.116312 -18.080410 -18.026556 -17.936799 -17.847054 -17.757302 -17.398291 -16.859780 -16.321253 -15.423735 -14.526199 -7.2630928 2.3841858e-07 7.2631076 14.526211 17.641024 21.449315 30.638754 41.338150 53.069404 65.514766 78.455043 85.060271 91.734571 98.465007 105.24045 112.05130 118.88925 125.74711 132.61860 19.943085 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_13.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_13.xvg new file mode 100644 index 0000000..f566fe3 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_13.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.13/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Great Red Oystrich Makes All Chemists Sane +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 13: (coul-lambda, vdw-lambda, bonded-lambda) = (0.7500, 0.0000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.7500" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 31.552305 37.577873 1.0091803 -24.673504 -24.663407 -24.648261 -24.623036 -24.597808 -24.572579 -24.471659 -24.320280 -24.168912 -23.916617 -23.664315 -15.776199 -7.8881048 0.0000000 7.8881038 10.324214 13.687793 22.396604 32.905730 44.584760 57.044068 70.028620 76.661222 83.364416 90.124292 96.929048 103.76862 110.63436 117.51887 124.41573 19.949324 +1.0000 27.184006 -29.144758 2.8069851 -23.194936 -23.166843 -23.124734 -23.054575 -22.984406 -22.914212 -22.633518 -22.212479 -21.791424 -21.089672 -20.387943 -13.592056 -6.7959809 5.7220459e-06 6.7959797 6.3393367 7.5071269 13.177689 21.774165 32.220223 43.883781 56.366531 62.828951 69.404464 76.072581 82.816061 89.620299 96.472876 103.36319 110.28212 20.002792 +2.0000 15.278488 20.122511 0.97805679 -12.437034 -12.427223 -12.412598 -12.388131 -12.363672 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b/src/alchemtest/gmx/ABFE/complex/dhdl_14.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.14/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Gromacs Runs On Most of All Computer Systems +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 14: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.0000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 23.239418 46.752781 3.1149116 -26.354346 -26.323195 -26.276477 -26.198593 -26.120726 -26.042848 -25.731358 -25.264126 -24.796883 -24.018157 -23.239423 -17.429594 -11.619711 -5.8098601 -1.0728836e-06 2.7919984 6.3637295 15.256711 25.810331 37.485365 49.928775 62.900183 69.529116 76.230971 82.991925 89.800147 96.645495 103.51921 110.41377 117.32260 19.905212 +1.0000 13.211511 79.942619 6.6765170 -19.888013 -19.821258 -19.721112 -19.554199 -19.387284 -19.220372 -18.552713 -17.551244 -16.549764 -14.880635 -13.211504 -9.9085947 -6.6057595 -3.3028752 -4.7683716e-07 4.2435102 8.9096236 19.188117 30.360648 42.130862 54.303388 66.744079 73.034156 79.357932 85.707522 92.076153 98.457980 104.84795 111.24169 117.63538 19.926992 +2.0000 28.607117 4.0081272 2.5938826 -31.200924 -31.174994 -31.136092 -31.071247 -31.006384 -30.941546 -30.682161 -30.293084 -29.904000 -29.255511 -28.607044 -21.455290 -14.303523 -7.1517606 -2.8610229e-06 0.96642825 3.1733141 10.112076 19.236092 29.716778 41.074580 53.011420 59.133195 65.332005 71.592879 77.903235 84.252467 90.631557 97.032837 103.44972 19.818972 +3.0000 -8.1544237 50.558159 0.63063681 7.5238422 7.5301171 7.5395771 7.5553397 7.5711095 7.5868735 7.6499424 7.7445341 7.8390986 7.9967588 8.1544180 6.1158572 4.0772242 2.0386111 -7.1525574e-07 2.9597811 6.6456315 15.590997 25.980604 37.314234 49.277914 61.664279 67.969664 74.331027 80.736943 87.177696 93.644993 100.13171 106.63173 113.13978 19.935781 +4.0000 4.3421717 40.897095 0.34194979 -4.6841227 -4.6807128 -4.6755806 -4.6670281 -4.6584879 -4.6499397 -4.6157366 -4.5644465 -4.5131588 -4.4276661 -4.3421815 -3.2566457 -2.1710866 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-3.5708979 -3.5137617 -3.4566407 -3.3994969 -3.1709788 -2.8281788 -2.4853902 -1.9140511 -1.3427312 -1.0070029 -0.67137179 -0.33568160 9.5460564e-07 3.1411850 7.0039950 16.283244 26.977596 38.588391 50.804867 63.423121 69.837623 76.304035 82.811279 89.349967 95.912081 102.49078 109.08019 115.67525 19.942915 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_15.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_15.xvg new file mode 100644 index 0000000..f21b6e3 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_15.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.15/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# GROningen MAchine for Chemical Simulation +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 15: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.0500, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0500" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 19.870365 36.110817 1.8130758 -22.559317 -22.541189 -22.513998 -22.468665 -22.423340 -22.378025 -22.196714 -21.924752 -21.652788 -21.199523 -20.746252 -15.778680 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91.647027 98.412552 105.19043 111.97538 118.76278 19.895653 +997.0000 10.639723 60.613930 3.2378569 -16.381998 -16.349614 -16.301054 -16.220110 -16.139152 -16.058228 -15.734437 -15.248749 -14.763066 -13.953615 -13.144160 -10.484253 -7.8242995 -5.1643769 -2.5044502 1.0728836e-06 3.4636078 12.392475 23.086383 34.887892 47.405285 60.390667 67.005238 73.679764 80.401517 87.159808 93.945598 100.75120 107.57006 114.39656 19.938055 +998.0000 1.2082475 20.263422 2.5056129 -3.7325622 -3.7074994 -3.6699400 -3.6072987 -3.5446498 -3.4820229 -3.2314463 -2.8556062 -2.4797748 -1.8533658 -1.2269596 -0.92486496 -0.62282057 -0.32076082 -0.018687772 -4.0532323e-06 1.7821292 8.6926330 18.341910 29.618458 41.918602 54.881676 61.536487 68.277533 75.087592 81.952306 88.859626 95.799387 102.76297 109.74303 19.964912 +999.0000 11.227173 64.370888 4.8138247 -18.803171 -18.754990 -18.682790 -18.562455 -18.442087 -18.321745 -17.840391 -17.118314 -16.396246 -15.192781 -13.989325 -11.182542 -8.3757287 -5.5689348 -2.7621356 4.7087669e-06 3.6026621 12.635236 23.351433 35.173986 47.739565 60.807657 67.476323 74.212834 81.003871 87.838121 94.705887 101.59886 108.50990 115.43282 20.013794 +1000.0000 14.833590 63.618481 3.2056978 -20.705564 -20.673524 -20.625436 -20.545292 -20.465150 -20.385010 -20.064440 -19.583572 -19.102728 -18.301315 -17.499885 -13.791470 -10.083052 -6.3746402 -2.6662261 0.0000000 3.6055273 12.791320 23.739972 35.813821 48.627390 61.932686 68.715289 75.562636 82.461522 89.400805 96.370970 103.36389 110.37261 117.39113 19.998735 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_16.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_16.xvg new file mode 100644 index 0000000..4affc86 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_16.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.16/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# GROup of MAchos and Cynical Suckers +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 16: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.1000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.1000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 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90.792452 97.853343 104.94240 19.997852 +998.0000 16.198467 61.142406 2.8921003 -22.279091 -22.250171 -22.206782 -22.134487 -22.062173 -21.989886 -21.700660 -21.266859 -20.833047 -20.110011 -19.386980 -15.337339 -11.287706 -7.2380616 -3.1884197 -2.4214256 -7.1525574e-07 7.9383772 18.361309 30.228362 42.987438 56.314660 63.124442 70.005836 76.943694 83.925404 90.940392 97.979729 105.03586 112.10232 19.941090 +999.0000 15.525867 66.648643 11.421482 -31.633764 -31.519564 -31.348242 -31.062690 -30.777107 -30.491662 -29.349452 -27.636261 -25.923039 -23.067637 -20.212207 -16.330779 -12.449350 -8.5679174 -4.6864532 -2.8778066 -9.5367432e-07 8.1244590 18.474882 30.318409 43.183480 56.752923 63.730130 70.806280 77.963464 85.186406 92.462025 99.779050 107.12780 114.49987 19.879551 +1000.0000 11.302719 74.050385 1.5309193 -17.845365 -17.830071 -17.807103 -17.768827 -17.730535 -17.692273 -17.539158 -17.309543 -17.079898 -16.697175 -16.314427 -13.488851 -10.663104 -7.8374366 -5.0117643 -3.1911950 2.8610302e-06 8.8228450 19.504586 31.205923 43.503640 56.159300 62.573591 69.027501 75.510593 82.014329 88.531596 95.056463 101.58396 108.10988 19.902872 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_17.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_17.xvg new file mode 100644 index 0000000..0bb9373 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_17.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.17/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Great Red Owns Many ACres of Sand +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 17: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.2000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.2000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 14.692546 52.958267 3.8529952 -17.070593 -17.032073 -16.974276 -16.877955 -16.781631 -16.685306 -16.300007 -15.722057 -15.144108 -14.180860 -13.217611 -9.5445060 -5.8713051 -2.1981520 1.4750011 -1.9096424 -2.8854646 -4.1723251e-07 6.9946455 16.483610 27.555738 39.660863 45.986218 52.449175 59.023933 65.689098 72.426885 79.222354 86.062949 92.938018 19.958290 +1.0000 5.1409869 40.712795 0.42281675 3.5123882 3.5166316 3.5229586 3.5335290 3.5440994 3.5546699 3.5969515 3.6603741 3.7237966 3.8295160 3.9352126 5.2203410 6.5056335 7.7908420 9.0760548 1.8763615 -1.0398057 -8.6426735e-07 6.0125167 14.735447 25.093554 36.493622 42.466336 48.576316 54.797873 61.109893 67.494846 73.938084 80.427305 86.952086 20.029476 +2.0000 29.199499 43.328423 1.2744201 -24.404911 -24.392160 -24.373045 -24.341187 -24.309329 -24.277457 -24.150020 -23.958856 -23.767703 -23.449095 -23.130486 -15.830561 -8.5307358 -1.2308547 6.0690227 0.79148793 -1.4438117 7.1525210e-07 6.3321926 15.567444 26.623088 38.859879 45.289855 51.877258 58.592870 65.412575 72.316322 79.287316 86.311450 93.376761 19.838562 +3.0000 22.329330 12.927902 2.0245459 2.4390866 2.4593206 2.4896888 2.5403063 2.5909237 2.6415374 2.8439920 3.1476586 3.4513367 3.9574846 4.4636363 10.045872 15.628249 21.210556 26.792870 10.952656 3.4275914 -1.1920929e-07 4.1157434 12.031388 22.155410 33.664900 39.781081 46.079682 52.527300 59.096606 65.765019 72.513708 79.326896 86.191236 19.938829 +4.0000 21.579256 11.575047 4.0933547 -9.2883613 -9.2473820 -9.1859893 -9.0836631 -8.9813025 -8.8789763 -8.4696217 -7.8556452 -7.2416191 -6.2182841 -5.1949647 0.19989740 5.5947288 10.989560 16.384396 7.5376140 2.5254381 -1.7881393e-07 3.7234385 11.193190 21.031671 32.419697 38.525811 44.841835 51.330127 57.959613 64.704487 71.543166 78.457539 85.432285 19.912910 +5.0000 12.716580 13.531871 2.5365996 3.3698557 3.3952083 3.4332592 3.4966771 3.5600930 3.6235004 3.8771546 4.2576569 4.6381478 5.2722949 5.9064438 9.0856247 12.264751 15.443900 18.623052 8.1217203 2.5651122 0.0000000 3.9345504 11.526455 21.361416 32.642771 38.665886 44.883383 51.260297 57.767843 64.382139 71.083220 77.854323 84.681261 19.971003 +6.0000 12.293663 68.901604 1.3634329 -16.872188 -16.858538 -16.838072 -16.804024 -16.769908 -16.735868 -16.599448 -16.394994 -16.190441 -15.849590 -15.508717 -12.435397 -9.3619163 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67.535728 74.574762 81.686238 88.855144 19.925392 +1000.0000 17.565361 73.786491 4.9931550 -28.275960 -28.226027 -28.151132 -28.026302 -27.901477 -27.776644 -27.277329 -26.528360 -25.779385 -24.531093 -23.282808 -18.891458 -14.500132 -10.108791 -5.7174538 -6.5581082 -5.5770036 0.0000000 8.6583206 19.214411 30.994633 43.583954 50.093728 56.712238 63.418944 70.196686 77.031036 83.909781 90.822579 97.760586 19.979454 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_18.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_18.xvg new file mode 100644 index 0000000..4474110 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_18.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.18/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# God Rules Over Mankind, Animals, Cosmos and Such +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 18: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.3000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.3000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 19.091743 93.332359 1.1469114 -32.005674 -31.994206 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19.994068 +1000.0000 14.964933 78.019547 4.2869062 -20.416301 -20.373432 -20.309138 -20.201957 -20.094790 -19.987606 -19.558943 -18.915872 -18.272863 -17.201110 -16.129380 -12.388311 -8.6470040 -4.9058087 -1.1646058 -6.1898861 -8.0937374 -6.2803320 -5.9604645e-07 8.9031052 19.461304 31.106020 37.218209 43.478172 49.859290 56.339454 62.900172 69.525871 76.203394 82.921534 19.991846 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_19.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_19.xvg new file mode 100644 index 0000000..f51ff48 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_19.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.19/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Green Red Orange Magenta Azure Cyan Skyblue +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 19: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.4000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.4000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 22.826176 98.875427 2.7105010 -28.425706 -28.398604 -28.357945 -28.290182 -28.222423 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27.407713 33.702843 40.147946 46.712623 53.372448 60.107564 66.901694 73.741353 19.986734 +1000.0000 0.59692967 107.32848 7.5390124 -31.081380 -31.005973 -30.892884 -30.704427 -30.515977 -30.327478 -29.573579 -28.442719 -27.311891 -25.427124 -23.542355 -23.393090 -23.243937 -23.094683 -22.945452 -24.355206 -23.640561 -18.383690 -10.086051 2.3841858e-07 11.217702 23.179075 29.357701 35.636733 41.997551 48.424591 54.904756 61.426949 67.981747 74.561076 19.951250 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_20.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_20.xvg new file mode 100644 index 0000000..3e49f0d --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_20.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:18 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.20/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Georgetown Riga Oslo Madrid Amsterdam Chisinau Stockholm +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 20: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.5000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.5000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 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-23.603489 -22.406671 -20.412005 -18.417324 -10.820104 -3.2227999 4.3744676 11.971726 -0.75560482 -8.7478794 -15.439743 -14.375424 -8.6590165 0.0000000 10.586988 16.394714 22.465380 28.752684 35.218488 41.831155 48.564274 55.395699 62.306738 19.903883 +995.0000 19.721870 35.512520 5.4795818 1372.2024 1372.2572 1372.3394 1372.4765 1372.6135 1372.7505 1373.2985 1374.1204 1374.9421 1376.3121 1377.6821 1382.6126 1387.5430 1392.4735 1397.4040 285.94838 134.10654 40.475936 9.6434134 -0.22756175 1.1920929e-07 5.8934173 10.226612 15.235838 20.788575 26.781159 33.131405 39.773360 46.653595 53.728396 19.988077 +996.0000 36.960060 35.421848 5.1525750 196.77467 196.82622 196.90352 197.03233 197.16114 197.28998 197.80519 198.57812 199.35095 200.63916 201.92728 211.16728 220.40731 229.64732 238.88736 147.38449 91.739250 32.889935 8.0314696 -0.45997563 7.1525574e-07 5.7649129 9.9771401 14.844968 20.242589 26.070540 32.249333 38.714823 45.414810 52.306471 19.871353 +997.0000 18.746305 38.962624 1.8549985 222.40260 222.42112 222.44899 222.49530 222.54171 222.58811 222.77360 223.05184 223.33009 223.79384 224.25759 228.94411 233.63073 238.31737 243.00397 145.01464 88.265439 30.378386 6.7361212 -0.94073684 -1.9073486e-06 6.0256481 10.312815 15.229004 20.654198 26.493488 32.670991 39.125374 45.806676 52.673822 19.930761 +998.0000 10.882707 45.298401 2.5055566 260.58899 260.61412 260.65164 260.71433 260.77693 260.83958 261.09010 261.46596 261.84177 262.46820 263.09454 265.81513 268.53586 271.25654 273.97718 151.09860 88.051246 28.235102 5.2084001 -1.6476430 8.3446503e-07 6.5893437 11.110147 16.231888 21.837477 27.834730 34.150203 40.724775 47.510450 54.467914 19.870729 +999.0000 43.553692 47.915646 6.2759504 683.26907 683.33202 683.42608 683.58286 683.73989 683.89687 684.52443 685.46573 686.40716 687.97618 689.54516 700.43372 711.32198 722.21052 733.09887 269.83304 129.90710 35.001171 6.0153282 -1.7694430 -4.0531158e-06 6.8615900 11.497408 16.708362 22.375664 28.407868 34.733490 41.295878 48.049605 54.957858 19.807703 +1000.0000 29.617460 -10.380570 3.8113244 2082.6296 2082.6677 2082.7248 2082.8201 2082.9154 2083.0107 2083.3918 2083.9635 2084.5352 2085.4880 2086.4411 2093.8453 2101.2497 2108.6540 2116.0584 597.33646 281.96111 89.114422 28.386575 6.0358092 -9.5367432e-07 2.3073959 5.3824183 9.3590903 14.044323 19.291823 24.988894 31.047423 37.397681 43.983846 20.008068 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_21.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_21.xvg new file mode 100644 index 0000000..6964865 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_21.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.21/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Gnomes, ROck Monsters And Chili Sauce +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 21: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.6000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.6000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 30.536440 105.04967 0.88474834 181.62106 181.62992 181.64317 181.66530 181.68741 181.70953 181.79802 181.93072 182.06343 182.28462 182.50580 190.13990 197.77403 205.40812 213.04225 92.242348 39.049441 -3.6277587 -15.543060 -15.412602 -9.3569445 7.7486038e-07 5.4763022 11.336839 17.503068 23.913756 30.520507 37.284583 44.174701 51.165316 19.875486 +1.0000 21.070690 51.416676 1.6385760 781.81731 781.83374 781.85827 781.89930 781.94026 781.98119 782.14514 782.39086 782.63654 783.04628 783.45592 788.72345 793.99122 799.25894 804.52653 369.69915 201.73063 69.131273 20.917075 2.2833916 -2.5824400 -8.9406967e-07 3.0676352 6.9874289 11.585865 16.729229 22.312944 28.254147 34.486475 40.956217 19.822594 +2.0000 24.047510 107.68370 6.7569289 7.6315536 7.6991038 7.8004616 7.9693924 8.1383080 8.3072427 8.9829546 9.9964673 11.010014 12.699239 14.388501 20.400344 26.412247 32.424114 38.436001 12.895446 -2.7177037 -17.643767 -20.662839 -17.198861 -9.8400812 1.1920920e-06 5.5732078 11.478651 17.657504 24.061779 30.651989 37.395381 44.264640 51.236805 19.867805 +3.0000 14.281520 75.871025 2.2368038 214.36096 214.38330 214.41686 214.47277 214.52868 214.58462 214.80830 215.14382 215.47933 216.03854 216.59775 220.16798 223.73847 227.30884 230.87921 130.48115 76.371005 22.593011 0.57784147 -6.6755781 -5.7954072 2.3841858e-07 4.1534424 8.9354197 14.230697 19.947195 26.010546 32.360093 38.945991 45.726946 19.983250 +4.0000 3.8786323 73.023422 1.4170519 222.61022 222.62442 222.64567 222.68110 222.71653 222.75196 222.89367 223.10620 223.31877 223.67303 224.02728 224.99688 225.96660 226.93626 227.90591 130.01233 75.993298 22.393063 0.69204381 -6.4084585 -5.5785393 -2.9802322e-07 3.9967719 8.5966670 13.688722 19.184514 25.012769 31.115451 37.444915 43.961709 19.900747 +5.0000 4.3256311 95.051239 1.0086186 322.34786 322.35793 322.37307 322.39827 322.42349 322.44872 322.54957 322.70085 322.85217 323.10428 323.35647 324.43777 325.51930 326.60071 327.68212 137.57476 63.910927 7.4046556 -9.7675563 -12.453958 -8.1603595 1.1436641e-06 5.0151763 10.481917 16.309096 22.425741 28.775786 35.314376 42.005278 48.818908 19.972898 +6.0000 7.0202312 85.510574 2.7294979 145.29664 145.32396 145.36486 145.43310 145.50134 145.56956 145.84258 146.25200 146.66138 147.34377 148.02614 149.78121 151.53626 153.29131 155.04637 90.120244 51.154568 10.354790 -5.9002112 -9.9142579 -7.0401205 5.9604639e-07 4.5773378 9.6796285 15.207667 21.082428 27.240332 33.629748 40.208461 46.941669 19.928797 +7.0000 7.4398093 79.855515 2.3912354 585.51845 585.54235 585.57823 585.63807 585.69778 585.75762 585.99661 586.35536 586.71399 587.31187 587.90961 589.76956 591.62953 593.48944 595.34940 226.20245 112.74497 29.355591 1.3226746 -7.1205956 -6.1677853 3.5762787e-07 4.3484710 9.3094508 14.760637 20.606818 26.772821 33.198575 39.835600 46.644372 19.900433 +8.0000 -0.035042472 104.90656 4.0207458 33.000782 33.040995 33.101297 33.201823 33.302338 33.402855 33.804928 34.408038 35.011157 36.016338 37.021534 37.012811 37.004043 36.995292 36.986543 13.412897 -1.6651275 -16.626743 -19.911838 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734.52504 732.44532 730.36566 398.18076 237.33958 91.164201 32.575490 8.0099854 -0.34881591 -5.9604645e-07 2.2202635 5.4081550 9.3586992 13.915441 18.957308 24.389422 30.136639 36.138833 19.926071 +12.0000 22.856359 72.092072 2.2646270 1082.9375 1082.9602 1082.9941 1083.0507 1083.1075 1083.1641 1083.3907 1083.7303 1084.0700 1084.6360 1085.2023 1090.9163 1096.6304 1102.3445 1108.0587 372.28673 176.44654 49.469968 9.4904675 -3.7323002 -5.0390348 8.9406967e-07 4.0252110 8.7714685 14.091535 19.872020 26.024220 32.477782 39.176275 46.073937 19.910364 +13.0000 14.574971 118.69897 2.3019645 11.529388 11.552409 11.586943 11.644491 11.702044 11.759595 11.989786 12.335086 12.680381 13.255869 13.831357 17.475101 21.118838 24.762578 28.406314 -2.5261037 -17.982579 -28.784862 -27.563071 -20.870379 -11.276039 -4.7683716e-07 6.0513039 12.302444 18.712171 25.247845 31.883315 38.597399 45.372814 52.195311 19.883440 +14.0000 28.693441 61.002769 2.9655442 9572.1601 9572.1908 9572.2343 9572.3085 9572.3835 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1530.9832 1531.8904 1533.4023 1534.9143 1539.9937 1545.0731 1550.1525 1555.2319 577.04533 300.42666 104.35445 35.733055 8.4155745 -0.55543404 -1.4305115e-06 2.4758247 5.9803791 10.290630 15.237638 20.691492 26.550959 32.736256 39.183824 19.914276 +983.0000 13.049247 89.427818 1.2241621 620.86355 620.87579 620.89416 620.92476 620.95536 620.98596 621.10838 621.29201 621.47563 621.78161 622.08771 625.35005 628.61236 631.87468 635.13701 235.10794 109.05232 22.273971 -3.7437798 -9.9878812 -7.3460460 1.1920929e-07 4.7789021 10.082784 15.801534 21.850667 28.164318 34.690429 41.387380 48.221525 19.904839 +984.0000 20.394459 88.790680 4.5437074 401.55234 401.59778 401.66590 401.77956 401.89312 402.00674 402.46111 403.14264 403.82420 404.96015 406.09605 411.19448 416.29321 421.39178 426.49035 182.28367 89.841001 18.806228 -4.2675338 -9.9443260 -7.2777049 -1.6689301e-06 4.7519829 10.040975 15.758386 21.819779 28.158573 34.721629 41.466102 48.357101 19.992950 +985.0000 5.3009677 99.308342 2.6223335 373.35189 373.37810 373.41743 373.48301 373.54857 373.61413 373.87635 374.26970 374.66305 375.31865 375.97421 377.29946 378.62468 379.94991 381.27513 137.64077 58.761817 3.6565506 -11.858973 -13.555541 -8.6298350 2.3841858e-07 5.2214272 10.885128 16.904415 23.211280 29.751598 36.481739 43.366191 50.375745 19.912962 +986.0000 9.4124365 78.158676 2.1061723 191.40690 191.42799 191.45959 191.51225 191.56491 191.61756 191.82818 192.14410 192.46002 192.98658 193.51312 195.86626 198.21932 200.57243 202.92555 122.18014 73.572747 22.004853 0.15431641 -7.0383685 -6.0077866 -1.9073486e-06 4.2696687 9.1692220 14.580641 20.409842 26.581092 33.032877 39.714859 46.585525 20.022734 +987.0000 27.619349 51.031006 1.8760554 510.22634 510.24507 510.27321 510.32011 510.36702 510.41392 510.60152 510.88294 511.16434 511.63334 512.10237 519.00721 525.91205 532.81687 539.72172 286.86691 167.35006 59.996711 17.843863 1.3192395 -2.7538327 -9.5367432e-07 3.0069025 6.7935936 11.199332 16.100316 21.399879 27.021622 32.904542 38.999441 19.864855 +988.0000 47.030693 81.599930 4.4461489 1544.4290 1544.4735 1544.5403 1544.6514 1544.7626 1544.8736 1545.3183 1545.9852 1546.6522 1547.7635 1548.8752 1560.6330 1572.3906 1584.1483 1595.9061 417.94778 178.65593 42.444938 4.2427179 -6.6954118 -6.2390375 9.5367432e-07 4.4455541 9.5113760 15.063311 20.999712 27.242212 33.729501 40.413009 47.253786 19.937605 +989.0000 39.021851 83.074936 6.4590325 342.85805 342.92267 343.01955 343.18103 343.34250 343.50395 344.14987 345.11872 346.08759 347.70234 349.31711 359.07272 368.82808 378.58357 388.33904 194.70786 105.11632 27.909012 0.39807134 -7.7643850 -6.4941291 -1.1920929e-07 4.5074608 9.6228961 15.223573 21.214248 27.519946 34.080912 40.849020 47.785114 19.841698 +990.0000 29.583078 88.130020 9.7145834 943.72899 943.82614 943.97179 944.21466 944.45752 944.70038 945.67181 947.12906 948.58619 951.01484 953.44354 960.83933 968.23508 975.63084 983.02660 265.11661 116.93886 24.335990 -2.7757486 -9.5178957 -7.1703994 -1.1920747e-07 4.7237344 9.9899732 15.686114 21.725533 28.040539 34.577481 41.293369 48.153359 19.912575 +991.0000 19.971161 60.899414 3.9972012 665.26284 665.30281 665.36275 665.46270 665.56262 665.66255 666.06227 666.66185 667.26144 668.26074 669.26004 674.25285 679.24565 684.23844 689.23125 311.76964 170.59343 57.086843 15.136931 -0.56953252 -3.7214571 -1.1920929e-06 3.5046698 7.7972041 12.715920 18.136056 23.959997 30.110425 36.525493 43.155213 20.030931 +992.0000 35.883923 90.573227 2.2794394 142.85508 142.87790 142.91207 142.96906 143.02606 143.08303 143.31096 143.65288 143.99481 144.56467 145.13453 154.10550 163.07642 172.04738 181.01832 100.45775 54.396344 9.1528873 -7.5129752 -11.055492 -7.5851416 -7.1525574e-07 4.8208137 10.148329 15.885348 21.955052 28.295985 34.858442 41.601892 48.492964 19.987640 +993.0000 11.019225 42.157612 1.9337430 51057.355 51057.374 51057.403 51057.452 51057.500 51057.548 51057.742 51058.032 51058.322 51058.805 51059.289 51062.044 51064.799 51067.554 51070.309 961.83314 370.41240 107.19579 33.581900 6.8500622 -1.1895549 0.0000000 2.6802197 6.3291602 10.735366 15.740054 21.221791 27.086234 33.259101 39.681183 19.879108 +994.0000 24.820541 70.931953 5.7722416 973.34011 973.39786 973.48442 973.62872 973.77309 973.91734 974.49456 975.36046 976.22623 977.66929 979.11235 985.31740 991.52253 997.72767 1003.9328 379.19129 187.54854 54.119943 11.071286 -3.2261461 -4.8925002 -7.7486038e-07 3.9675843 8.6514432 13.898885 19.593757 25.646256 31.985946 38.556931 45.314341 19.857235 +995.0000 15.960758 91.997910 1.4150577 333.69163 333.70578 333.72696 333.76234 333.79769 333.83314 333.97461 334.18688 334.39913 334.75287 335.10670 339.09686 343.08702 347.07719 351.06738 152.75279 74.015031 12.312650 -7.2905936 -11.284407 -7.7375720 7.4505806e-07 4.8863041 10.266136 16.041380 22.135529 28.488069 35.050506 41.783591 48.655213 19.876850 +996.0000 27.378761 112.02538 1.2884076 52.755687 52.768542 52.787894 52.820109 52.852303 52.884532 53.013363 53.206623 53.399897 53.721994 54.044073 60.888796 67.733462 74.578157 81.422832 27.192154 1.5796387 -18.775961 -22.268955 -18.306691 -10.343170 -1.9073486e-06 5.7727080 11.843409 18.155443 24.663505 31.330954 38.127834 45.029473 52.015347 19.944077 +997.0000 21.071424 78.558495 11.070855 414.20602 414.31675 414.48281 414.75958 415.03635 415.31315 416.42024 418.08087 419.74149 422.50917 425.27689 430.54491 435.81265 441.08052 446.34834 201.87527 106.76071 29.298951 1.7622401 -6.7956307 -6.0187068 -2.3841767e-07 4.2885381 9.1991185 14.608788 20.421574 26.561519 32.967785 39.591177 46.391514 19.988726 +998.0000 5.7503548 10.486126 4.3934021 38576.494 38576.535 38576.604 38576.714 38576.824 38576.934 38577.373 38578.032 38578.687 38579.790 38580.888 38582.324 38583.761 38585.201 38586.637 1101.1227 466.46858 154.84003 57.423134 18.086528 2.9590267 -1.1920929e-07 1.2824655 3.8473403 7.4131492 11.768444 16.751725 22.237828 28.128538 34.345897 19.918262 +999.0000 6.5792098 55.456676 3.3465610 2094.9270 2094.9605 2095.0108 2095.0944 2095.1781 2095.2617 2095.5964 2096.0983 2096.6003 2097.4369 2098.2736 2099.9183 2101.5632 2103.2078 2104.8527 408.87406 198.88081 65.523382 19.100748 1.3283463 -3.0081939 -1.7881030e-07 3.2667416 7.3816670 12.172995 17.507918 23.282277 29.413378 35.834875 42.493007 19.929108 +1000.0000 2.2081420 26.298597 1.6413305 16890.240 16890.256 16890.281 16890.322 16890.363 16890.404 16890.568 16890.814 16891.060 16891.471 16891.881 16892.433 16892.985 16893.537 16894.089 1167.0224 446.49764 130.59990 43.919270 11.705732 0.70678370 4.6491623e-06 1.9412602 4.9380264 8.7545817 13.215127 18.186142 23.564597 29.269927 35.238338 19.905540 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_22.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_22.xvg new file mode 100644 index 0000000..f2a66c7 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_22.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.22/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Great Red Owns Many ACres of Sand +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 22: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.6500, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.6500" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 34.311600 109.52846 2.0648012 47.691375 47.712035 47.743002 47.794620 47.846234 47.897859 48.104322 48.414054 48.723781 49.239977 49.756188 58.334000 66.911973 75.489859 84.067765 40.474963 14.314433 -11.814995 -20.279715 -19.773131 -14.109818 -5.2542127 -5.9604645e-07 5.6706921 11.682537 17.974759 24.497829 31.211024 38.080628 45.078493 19.917988 +1.0000 5.5095282 70.359032 4.7898498 1104.8936 1104.9415 1105.0134 1105.1330 1105.2529 1105.3726 1105.8516 1106.5701 1107.2884 1108.4860 1109.6835 1111.0608 1112.4382 1113.8157 1115.1931 380.89387 192.91878 61.710452 15.817808 -1.6171571 -5.8945417 -3.0854181 1.1920929e-06 3.8874248 8.4108625 13.442746 18.883646 24.655064 30.694381 36.951127 19.922129 +2.0000 24.199045 99.720329 3.6345358 241.58497 241.62129 241.67578 241.76667 241.85755 241.94840 242.31185 242.85705 243.40223 244.31086 245.21944 251.26909 257.31898 263.36874 269.41850 139.60487 72.868106 12.127073 -9.4093175 -14.722976 -11.960073 -4.7067032 -4.1723251e-07 5.2250175 10.861764 16.827656 23.057829 29.500728 36.114978 42.867029 19.820265 +3.0000 -9.2507868 98.371162 2.8262184 585.41492 585.44319 585.48568 585.55631 585.62693 585.69756 585.98025 586.40407 586.82802 587.53464 588.24119 585.92864 583.61589 581.30327 578.99064 176.53689 77.666335 10.300282 -10.404482 -14.992585 -11.930457 -4.6545283 -5.3644180e-07 5.1452126 10.682217 16.534164 22.640449 28.952693 35.431855 42.046109 19.887022 +4.0000 -3.5305369 63.978771 7.2892704 1325.3050 1325.3780 1325.4873 1325.6694 1325.8518 1326.0340 1326.7629 1327.8562 1328.9497 1330.7719 1332.5942 1331.7116 1330.8289 1329.9463 1329.0636 513.41685 265.18292 87.573291 26.609777 3.0262163 -4.1077755 -2.6928842 0.0000000 3.6292631 7.9966259 12.951362 18.377021 24.182353 30.294999 36.656927 19.817812 +5.0000 -2.6669347 57.095604 3.5264335 5266.2575 5266.2927 5266.3456 5266.4338 5266.5220 5266.6101 5266.9628 5267.4917 5268.0207 5268.9023 5269.7839 5269.1172 5268.4505 5267.7838 5267.1171 764.06789 317.48120 96.061473 30.398880 5.2694566 -2.9046392 -2.3306613 1.1920929e-07 3.3024325 7.3761332 12.068101 17.259547 22.856855 28.785355 34.984788 19.939524 +6.0000 5.9743667 101.42011 2.6043572 811.10419 811.13035 811.16933 811.23446 811.29965 811.36470 811.62519 812.01577 812.40645 813.05753 813.70866 815.20211 816.69577 818.18940 819.68303 255.68606 109.55006 17.469108 -8.7363774 -14.864364 -12.158363 -4.7873298 1.7881393e-07 5.3135634 11.045128 17.111395 23.447185 30.000741 36.730503 43.602687 19.888199 +7.0000 -12.861357 56.819221 11.440538 1408.7497 1408.8643 1409.0356 1409.3217 1409.6078 1409.8938 1411.0378 1412.7541 1414.4698 1417.3302 1420.1904 1416.9751 1413.7594 1410.5441 1407.3290 565.42901 303.27133 107.80896 37.091804 8.0846373 -2.0616204 -2.2436442 9.5367432e-07 3.3497821 7.5735375 12.494062 17.974063 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10075.830 10075.873 10075.940 10076.048 10076.158 10076.266 10076.702 10077.357 10078.012 10079.104 10080.194 10081.184 10082.175 10083.165 10084.154 434.31420 175.57740 49.406721 9.4384972 -4.8873261 -7.4036340 -3.4944151 2.0861626e-07 4.2350125 9.0605184 14.360508 20.044024 26.038829 32.286967 38.741450 19.881351 +984.0000 38.147644 82.244370 5.7323847 2179.1424 2179.2002 2179.2862 2179.4295 2179.5729 2179.7162 2180.2894 2181.1490 2182.0091 2183.4422 2184.8753 2194.4123 2203.9491 2213.4861 2223.0230 549.49416 235.95392 61.555619 11.438771 -5.1538921 -7.9212478 -3.7068876 8.3446503e-07 4.4558461 9.4994731 15.008896 20.890163 27.069816 33.489700 40.103222 19.937155 +985.0000 18.054014 77.640099 7.7263131 5608.6075 5608.6848 5608.8007 5608.9938 5609.1870 5609.3801 5610.1528 5611.3117 5612.4707 5614.4023 5616.3338 5620.8472 5625.3611 5629.8744 5634.3878 818.06513 318.55117 84.567487 21.034215 -0.97922696 -6.3592016 -3.3958053 4.7683716e-07 4.2950268 9.2980988 14.864396 20.882215 27.264044 33.940437 40.855621 20.039972 +986.0000 19.022392 32.351318 4.6940079 9006.9383 9006.9842 9007.0556 9007.1731 9007.2894 9007.4077 9007.8771 9008.5802 9009.2843 9010.4578 9011.6323 9016.3876 9021.1430 9025.8993 9030.6537 904.30983 441.64295 159.79346 61.955755 20.323370 3.3360982 -0.86348778 1.3113022e-06 2.2581871 5.6142754 9.8431320 14.771278 20.263186 26.211729 32.531306 20.012527 +987.0000 16.971445 66.703423 4.5049529 654.96972 655.01477 655.08234 655.19497 655.30765 655.42028 655.87071 656.54651 657.22238 658.34843 659.47473 663.71764 667.96051 672.20337 676.44623 352.22455 206.48894 76.432089 24.082712 2.3141855 -4.4210324 -2.8139513 7.1525574e-07 3.7821387 8.3362907 13.510686 19.186311 25.268750 31.682345 38.365885 20.001080 +988.0000 30.829281 24.488483 4.2825871 4523.9130 4523.9558 4524.0198 4524.1271 4524.2340 4524.3413 4524.7695 4525.4119 4526.0543 4527.1249 4528.1956 4535.9029 4543.6104 4551.3174 4559.0250 1096.1926 523.22897 181.88912 70.097742 23.782088 4.8245425 -0.45017053 4.7683716e-07 1.8768145 4.8634647 8.7228120 13.274421 18.378990 23.927642 29.834296 19.834347 +989.0000 17.191671 93.390800 2.9115891 483.01230 483.04142 483.08509 483.15794 483.23061 483.30346 483.59462 484.03136 484.46810 485.19599 485.92389 490.22199 494.51982 498.81778 503.11569 240.22834 128.04845 34.536689 1.0095620 -9.9481594 -10.085479 -4.3045685 -2.3841858e-07 4.9816670 10.500986 16.450287 22.745243 29.318997 36.117986 43.098863 19.837387 +990.0000 43.860317 22.585026 5.9968843 8110.2451 8110.3051 8110.3945 8110.5445 8110.6944 8110.8443 8111.4445 8112.3441 8113.2436 8114.7423 8116.2415 8127.2064 8138.1715 8149.1369 8160.1019 1473.3463 644.25354 208.38633 78.537449 26.746385 5.7492611 -0.30018734 -1.7881393e-06 1.8261247 4.8356278 8.7735641 13.446809 18.706753 24.437512 30.547619 20.007376 +991.0000 19.313740 73.107620 3.0566006 2069.2930 2069.3233 2069.3693 2069.4457 2069.5220 2069.5984 2069.9041 2070.3626 2070.8212 2071.5854 2072.3496 2077.1779 2082.0063 2086.8347 2091.6631 597.47630 267.82324 75.900064 18.969892 -1.1438285 -6.0373086 -3.2013163 1.1920929e-07 4.0415458 8.7457288 13.977711 19.633310 25.630781 31.905193 38.404351 19.953735 +992.0000 28.740772 49.026638 3.9679213 4885.4373 4885.4770 4885.5365 4885.6357 4885.7349 4885.8341 4886.2309 4886.8263 4887.4212 4888.4132 4889.4052 4896.5903 4903.7756 4910.9606 4918.1459 864.92902 405.00573 131.43870 44.949880 11.282839 -0.66727022 -1.8415967 8.6426735e-07 2.9657304 6.8077745 11.340555 16.422630 21.944509 27.820322 33.981894 19.857668 +993.0000 13.334484 73.878853 6.7520885 412.53776 412.60526 412.70661 412.87537 413.04418 413.21297 413.88817 414.90100 415.91384 417.60184 419.28988 422.62335 425.95705 429.29064 432.62425 245.16321 146.69874 51.925235 12.794972 -2.8116855 -6.4384323 -3.2577900 -8.9406967e-08 4.0698246 8.7918026 14.041177 19.719321 25.747372 32.061677 38.610358 19.968060 +994.0000 12.770739 86.303696 4.0730729 3871.5355 3871.5764 3871.6373 3871.7391 3871.8412 3871.9430 3872.3500 3872.9610 3873.5722 3874.5903 3875.6085 3878.8013 3881.9942 3885.1869 3888.3795 438.97124 178.88748 44.109858 4.6484611 -7.9955586 -9.0123817 -3.9516356 8.9399691e-08 4.6248226 9.7812891 15.361164 21.280351 27.472598 33.885114 40.475368 19.920498 +995.0000 23.032314 89.343193 2.6011515 360.69491 360.72096 360.75995 360.82498 360.89001 360.95504 361.21517 361.60533 361.99548 362.64576 363.29607 369.05411 374.81230 380.57036 386.32839 200.29622 111.91515 32.217835 1.6072665 -8.9769296 -9.4261292 -4.0925544 9.5366704e-07 4.7908914 10.144895 15.955999 22.139975 28.629105 35.368428 42.312900 20.050930 +996.0000 33.191872 92.786324 10.153823 5428.9506 5429.0521 5429.2044 5429.4583 5429.7116 5429.9660 5430.9813 5432.5043 5434.0276 5436.5659 5439.1044 5447.4025 5455.7002 5463.9982 5472.2957 446.46008 160.70963 33.606166 -0.55832314 -10.623394 -10.241281 -4.2967968 -1.5497208e-06 4.9328929 10.372811 16.220047 22.396383 28.839598 35.499668 42.335929 20.002514 +997.0000 47.470459 96.583206 2.0762041 424.72527 424.74609 424.77724 424.82914 424.88105 424.93295 425.14057 425.45200 425.76344 426.28249 426.80166 438.66916 450.53669 462.40436 474.27196 194.66899 94.863217 18.753118 -6.3656892 -13.175578 -11.257257 -4.5270925 7.1525574e-07 5.0886482 10.626169 16.525003 22.716107 29.144342 35.765226 42.542488 19.890650 +998.0000 9.7677670 96.347961 7.9965453 429.65926 429.73923 429.85917 430.05912 430.25903 430.45891 431.25857 432.45805 433.65753 435.65670 437.65580 440.09785 442.53976 444.98171 447.42369 185.64790 92.993234 19.875069 -5.4234890 -12.686482 -11.081074 -4.5013783 9.9092722e-07 5.0892819 10.649417 16.589109 22.836140 29.332743 36.032230 42.896517 19.968683 +999.0000 17.793550 75.496117 4.3835220 1305.5268 1305.5706 1305.6364 1305.7457 1305.8556 1305.9652 1306.4035 1307.0610 1307.7186 1308.8144 1309.9103 1314.3586 1318.8070 1323.2553 1327.7038 446.75145 217.76912 65.386631 15.542185 -2.5038714 -6.5772488 -3.3352367 -7.1525574e-07 4.1499963 8.9458183 14.258402 19.987475 26.054001 32.394929 38.959372 19.930145 +1000.0000 14.604145 47.878433 1.1364484 10324.325 10324.337 10324.355 10324.382 10324.410 10324.438 10324.553 10324.723 10324.893 10325.177 10325.461 10329.114 10332.764 10336.414 10340.066 1068.4308 437.42936 136.30264 47.491165 12.632870 -0.13063295 -1.7464518 0.0000000 2.9431196 6.8264429 11.456159 16.683341 22.391804 28.489789 34.903976 19.896526 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_23.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_23.xvg new file mode 100644 index 0000000..ef9c059 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_23.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.23/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Grunge ROck MAChoS +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 23: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.7000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.7000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 23.629082 119.03656 2.3619273 10.656222 10.679825 10.715253 10.774303 10.833350 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2367.7670 2375.4855 2383.2041 2390.9226 593.79790 263.41259 72.381860 14.740322 -5.6948217 -10.570135 -7.5333787 -4.1942866 2.3847679e-07 4.8670810 10.268735 16.098378 22.272585 28.725231 35.403283 20.021528 +1000.0000 16.362886 59.736847 6.8014832 6351.7395 6351.8076 6351.9096 6352.0796 6352.2497 6352.4197 6353.0998 6354.1201 6355.1403 6356.8407 6358.5410 6362.6318 6366.7225 6370.8132 6374.9039 890.59925 417.58707 145.63417 53.992686 15.349368 -0.12148779 -3.5271421 -2.4250806 2.6820635e-07 3.4679212 7.7657924 12.729321 18.229981 24.166059 30.456192 20.040339 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_24.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_24.xvg new file mode 100644 index 0000000..438e289 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_24.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.24/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Georgetown Riga Oslo Madrid Amsterdam Chisinau Stockholm +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 24: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.7500, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.7500" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 27.566183 131.85573 0.58339918 -28.876533 -28.870701 -28.861950 -28.847374 -28.832784 -28.818207 -28.759864 -28.672339 -28.584844 -28.438987 -28.293153 -21.401759 -14.510059 -7.6185044 -0.72696208 -21.026660 -32.932797 -43.146491 -43.379472 -38.103585 -29.476906 -18.696939 -12.737582 -6.4881403 4.8056245e-07 6.6847314 13.531251 20.510587 27.598493 34.774525 19.867680 +1.0000 10.792641 59.765907 1.8528566 19703.772 19703.792 19703.819 19703.866 19703.912 19703.959 19704.144 19704.421 19704.700 19705.163 19705.626 19708.325 19711.023 19713.720 19716.419 2061.2974 841.10874 264.00342 99.386273 34.022011 6.6527850 -2.7057889 -3.4499347 -2.4108055 -6.5565109e-07 3.4789277 7.7979933 12.783214 18.299992 24.242896 19.899736 +2.0000 15.193290 102.32801 3.9618363 23763.334 23763.373 23763.433 23763.532 23763.631 23763.730 23764.126 23764.720 23765.315 23766.305 23767.296 23771.095 23774.892 23778.692 23782.489 708.40091 270.90793 68.014588 9.9185568 -10.501478 -15.350264 -12.321443 -9.0003589 -4.8326778 -1.7881393e-07 5.3602713 11.142357 17.263567 23.658453 30.274587 19.979982 +3.0000 -9.3363476 34.934761 3.9887269 18847.168 18847.210 18847.270 18847.370 18847.469 18847.569 18847.968 18848.564 18849.165 18850.162 18851.159 18848.826 18846.492 18844.157 18841.821 2092.5461 933.85643 323.49326 133.62490 53.624784 17.378975 2.3773357 -0.41031685 -1.0403896 5.9604645e-07 2.3492933 5.7343701 9.9457275 14.820519 20.230642 19.922689 +4.0000 -11.553593 94.062149 4.8897576 426.60313 426.65209 426.72540 426.84764 426.96985 427.09211 427.58111 428.31452 429.04802 430.27047 431.49288 428.60450 425.71609 422.82769 419.93923 234.03898 137.46711 44.469001 5.7819071 -9.9214939 -13.897015 -11.197275 -8.2104133 -4.4257415 1.1920929e-07 4.9444378 10.310803 16.021705 22.014666 28.238772 19.926874 +5.0000 31.245996 94.862480 9.8014936 1423.3803 1423.4784 1423.6253 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/home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.25/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Great Red Oystrich Makes All Chemists Sane +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 25: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.8000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.8000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 35.685696 123.93155 1.0083270 100.74556 100.75564 100.77076 100.79595 100.82116 100.84638 100.94722 101.09849 101.24972 101.50178 101.75389 110.67523 119.59673 128.51813 137.43954 68.360765 27.172359 -14.612874 -30.242445 -33.362546 -29.679290 -21.984071 -17.135131 -11.794380 -6.0574799 -4.6193600e-07 6.3177012 12.846904 19.547990 26.388445 19.885532 +1.0000 35.201759 104.90590 4.0667272 764.32054 764.36116 764.42220 764.52380 764.62552 764.72714 765.13381 765.74382 766.35381 767.37057 768.38726 777.18752 785.98808 794.78849 803.58894 329.64287 169.38850 46.837060 2.2189715 -14.982565 -19.251400 -16.477467 -13.409559 -9.5367480 -5.0244054 -2.9802322e-07 5.4368362 11.207282 17.248337 23.509151 19.920248 +2.0000 11.837664 105.05157 0.92940456 10079.987 10079.996 10080.011 10080.034 10080.057 10080.079 10080.173 10080.312 10080.452 10080.684 10080.917 10083.876 10086.836 10089.795 10092.753 1070.1721 408.55298 104.19715 21.923318 -7.4553587 -16.435111 -15.588547 -12.983235 -9.3764658 -4.9929318 1.1920929e-07 5.4753483 11.335166 17.502885 23.917882 19.991613 +3.0000 21.607170 104.61409 4.6112747 2483.1984 2483.2444 2483.3136 2483.4291 2483.5442 2483.6595 2484.1204 2484.8122 2485.5039 2486.6566 2487.8098 2493.2113 2498.6135 2504.0150 2509.4169 668.30728 290.19500 72.869646 9.1542634 -13.171964 -18.867506 -16.427738 -13.393750 -9.5272804 -5.0160289 2.3841858e-07 5.4145134 11.145551 17.129087 23.314492 19.974207 +4.0000 34.738796 97.543442 1.4271890 568.80953 568.82379 568.84521 568.88085 568.91656 568.95224 569.09494 569.30906 569.52315 569.87994 570.23668 578.92132 587.60612 596.29076 604.97541 345.56133 209.88230 77.437470 20.632138 -4.4065880 -13.496779 -13.675869 -11.613883 -8.5152400 -4.5898261 3.5762787e-07 5.1269937 10.690288 16.609148 22.818328 19.906233 +5.0000 20.681965 100.78769 5.9594622 1557.4060 1557.4656 1557.5550 1557.7040 1557.8530 1558.0018 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15.135795 5.0571284 2.2976565e+08 2.2976565e+08 2.2976565e+08 2.2976565e+08 2.2976565e+08 2.2976565e+08 2.2976565e+08 2.2976565e+08 2.2976565e+08 2.2976565e+08 2.2976565e+08 2.2976560e+08 2.2976553e+08 2.2976547e+08 2.2976542e+08 8486.3329 2761.1543 776.41603 306.57099 130.12792 52.147051 16.685624 7.6872488 2.4928065 0.15622091 -3.5762787e-07 1.5286955 4.3734016 8.2550670 12.959621 19.956100 +9.0000 -21.852161 20.585659 4.2160182 41618.727 41618.769 41618.832 41618.942 41619.048 41619.149 41619.574 41620.207 41620.839 41621.890 41622.944 41617.485 41612.016 41606.553 41601.091 5100.4130 2049.5563 638.39639 259.20253 110.60580 43.793541 13.374628 5.7701239 1.5130158 -0.21385781 -1.1920929e-07 1.7207495 4.6235062 8.4612692 13.043680 20.077232 +10.0000 -105.49621 22.509693 6.3204098 590203.80 590203.86 590203.96 590204.12 590204.27 590204.43 590205.06 590206.01 590206.96 590208.54 590210.12 590183.72 590157.39 590130.99 590104.59 6166.5791 2018.0399 587.49713 237.95957 101.94480 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6830.9456 6830.9758 6831.0200 6831.0944 6831.1686 6831.2435 6831.5409 6831.9869 6832.4329 6833.1763 6833.9192 6852.2889 6870.6586 6889.0278 6907.3971 1997.3796 974.11082 336.14842 132.94005 49.491612 12.945555 -1.4520842 -3.8535417 -4.0970298 -2.6887759 -2.6822090e-07 3.6920682 8.1770644 13.293117 18.914082 19.974455 +994.0000 26.504009 82.366852 5.2447915 1341.1199 1341.1723 1341.2510 1341.3822 1341.5133 1341.6443 1342.1688 1342.9556 1343.7423 1345.0534 1346.3646 1352.9907 1359.6167 1366.2428 1372.8687 604.15463 337.42879 126.22623 44.997572 9.1508105 -5.7653599 -9.5180661 -8.7665077 -6.7664223 -3.7779986 -1.1920929e-07 4.4134794 9.3414260 14.687743 20.375323 19.963661 +995.0000 38.572994 83.623566 2.7737262 67768.474 67768.503 67768.545 67768.613 67768.682 67768.753 67769.030 67769.445 67769.862 67770.556 67771.249 67780.891 67790.534 67800.176 67809.821 1807.6846 727.78254 226.43770 81.284319 23.448139 -0.38118827 -7.8776210 -8.0234593 -6.5260311 -3.7592161 2.6822090e-07 4.5426689 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-10.624017 -12.575220 -10.970739 -8.1740963 -4.4508537 8.3446503e-07 5.0269362 10.512931 16.366511 22.515347 19.949173 +999.0000 33.056393 -0.30098417 2.9512467 54630.670 54630.703 54630.747 54630.822 54630.895 54630.968 54631.264 54631.706 54632.151 54632.889 54633.626 54641.887 54650.152 54658.416 54666.680 4089.5960 1875.0666 687.44088 308.16639 142.56348 61.890142 22.173187 11.340288 4.6183914 1.0694147 -2.3841858e-07 0.88864447 3.3370396 7.0368529 11.746551 19.926241 +1000.0000 21.093033 94.226562 10.984517 13435.547 13435.657 13435.822 13436.096 13436.371 13436.646 13437.744 13439.392 13441.039 13443.785 13446.532 13451.805 13457.077 13462.351 13467.624 981.73771 413.25835 132.64851 43.424847 6.2107455 -8.5612218 -11.617032 -10.405524 -7.8953182 -4.3578221 -1.7881393e-07 5.0177998 10.569673 16.555604 22.895304 20.023201 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_26.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_26.xvg new file mode 100644 index 0000000..f19f198 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_26.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.26/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Gyas ROwers Mature At Cryogenic Speed +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 26: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.8500, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.8500" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 52.848129 117.48353 5.1823707 3222.1178 3222.1696 3222.2474 3222.3770 3222.5065 3222.6361 3223.1543 3223.9316 3224.7090 3226.0046 3227.3002 3240.5126 3253.7242 3266.9363 3280.1486 630.71961 253.64028 56.010514 -1.1769285 -21.286057 -26.076099 -23.104593 -19.836803 -15.733707 -10.974573 -5.6951446 5.9604645e-08 6.0291153 12.327507 18.843374 19.896914 +1.0000 34.114712 123.01693 2.2338090 1390.3326 1390.3550 1390.3885 1390.4444 1390.5002 1390.5559 1390.7794 1391.1145 1391.4495 1392.0080 1392.5665 1401.0951 1409.6238 1418.1525 1426.6811 269.90655 93.727679 -1.2648099 -27.883801 -34.854940 -33.052262 -26.515095 -22.110831 -17.158812 -11.769126 -6.0271198 -1.1920929e-07 6.2586034 12.705446 19.305273 19.971922 +2.0000 -0.37746888 115.59129 9.5023394 1074.2242 1074.3192 1074.4617 1074.6993 1074.9368 1075.1744 1076.1246 1077.5500 1078.9753 1081.3509 1083.7265 1083.6320 1083.5377 1083.4433 1083.3490 392.06222 202.62719 59.760291 6.2697977 -15.722605 -22.686525 -21.350590 -18.675971 -15.030478 -10.607824 -5.5582683 5.9604645e-08 5.9728783 12.284681 18.873944 19.889252 +3.0000 -11.061625 65.468254 2.5281725 15195.818 15195.842 15195.881 15195.943 15196.006 15196.070 15196.322 15196.701 15197.081 15197.713 15198.345 15195.579 15192.813 15190.048 15187.283 2852.7106 1353.1226 478.73398 201.48019 84.170890 29.660919 5.0808687 -0.66659230 -3.4493743 -3.9511696 -2.6755093 -4.7683716e-07 3.7876644 8.4652545 13.858972 19.952885 +4.0000 292.95737 6.9796953 6.0003891 9.7464472e+08 9.7464472e+08 9.7464472e+08 9.7464472e+08 9.7464472e+08 9.7464472e+08 9.7464472e+08 9.7464472e+08 9.7464472e+08 9.7464472e+08 9.7464472e+08 9.7464478e+08 9.7464483e+08 9.7464495e+08 9.7464501e+08 17819.053 5004.7486 1257.9687 483.23516 208.78778 89.729377 34.263914 19.116220 9.3158138 3.4707470 0.60069240 0.0000000 1.1510189 3.6675632 7.2573211 19.919439 +5.0000 -46.858643 36.700562 2.4664907 86913325. 86913325. 86913325. 86913325. 86913325. 86913325. 86913326. 86913326. 86913326. 86913327. 86913328. 86913314. 86913308. 86913295. 86913281. 8008.2997 2839.3451 828.60389 334.57590 145.25511 59.836875 19.904870 9.3856338 3.0165737 -0.21634254 -1.0430429 2.9802140e-07 2.5113322 6.1857814 10.788131 19.971085 +6.0000 -5.2792544 58.718307 3.4142995 679397.35 679397.51 679397.44 679397.52 679397.61 679397.69 679398.03 679398.55 679399.06 679399.91 679400.77 679399.55 679398.14 679396.85 679395.51 7285.2710 2295.4393 648.33248 258.91648 108.61377 40.871010 10.113095 2.5650427 -1.4964006 -2.9013341 -2.2533101 8.3446503e-07 3.5207227 8.0499726 13.386757 20.000736 +7.0000 -255.85921 -24.363201 6.0583458 5.0720458e+09 5.0720458e+09 5.0720458e+09 5.0720458e+09 5.0720458e+09 5.0720458e+09 5.0720458e+09 5.0720458e+09 5.0720458e+09 5.0720458e+09 5.0720458e+09 5.0720458e+09 5.0720458e+09 5.0720458e+09 5.0720458e+09 17973.564 5329.5736 1422.1494 570.87826 257.84356 117.23284 48.943563 29.372409 16.071374 7.4454814 2.3621491 1.0132790e-06 -0.24788288 1.1627686 3.8848726 20.002069 +8.0000 -4.9944887 83.766075 6.0360355 74446.634 74446.694 74446.784 74446.928 74447.078 74447.230 74447.841 74448.747 74449.652 74451.169 74452.662 74451.415 74450.176 74448.921 74447.666 2831.1321 1091.5639 327.95197 121.74603 41.297179 6.9210744 -6.2312280 -8.2452261 -8.2097048 -6.6044464 -3.7805501 1.4899342e-08 4.5383325 9.6812804 15.309303 19.954723 +9.0000 -111.56009 3.1388154 7.6213045 18733132. 18733132. 18733132. 18733132. 18733132. 18733133. 18733133. 18733135. 18733136. 18733138. 18733140. 18733113. 18733085. 18733057. 18733029. 11127.407 3798.8226 1137.3255 476.92082 218.02616 97.789224 38.847476 22.180014 11.154645 4.3993911 0.92418378 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1.2256548e+08 1.2256548e+08 1.2256549e+08 1.2256549e+08 1.2256541e+08 1.2256534e+08 1.2256527e+08 1.2256519e+08 21142.203 5950.0715 1452.4454 546.27201 233.42648 100.04458 38.484931 21.697615 10.795428 4.2199022 0.88124858 7.7485856e-07 1.0075557 3.4819604 7.1053017 19.931053 +996.0000 -108.16949 34.885376 0.70085561 113994.59 113994.60 113994.61 113994.63 113994.64 113994.66 113994.73 113994.84 113994.94 113995.12 113995.29 113968.25 113941.21 113914.17 113887.12 9137.4707 3262.4112 917.39851 358.99495 152.49378 61.965247 20.538940 9.7544530 3.2478045 -0.067248749 -0.96293812 8.0466270e-07 2.4068165 5.9457406 10.379035 20.004442 +997.0000 -211.04155 41.126812 4.2662697 48366773. 48366773. 48366773. 48366773. 48366773. 48366773. 48366774. 48366774. 48366775. 48366772. 48366777. 48366720. 48366668. 48366619. 48366566. 8707.8280 2813.5709 775.86859 305.61770 129.91359 51.960718 16.179438 6.9745753 1.5666208 -0.98058825 -1.3387343 -6.8545341e-07 2.6682232 6.3873565 10.943118 19.971828 +998.0000 14.050165 60.265144 5.2274513 24260.753 24260.805 24260.881 24261.014 24261.143 24261.273 24261.798 24262.580 24263.366 24264.675 24265.978 24269.493 24273.003 24276.515 24280.032 5036.3568 2056.9719 613.48678 237.36283 95.160816 33.409111 6.5951118 0.37000524 -2.7268677 -3.4740947 -2.4292342 1.7881393e-07 3.5100308 7.8712228 12.907384 20.017151 +999.0000 64.301628 -60.456367 7.7446113 4.0906449e+08 4.0906449e+08 4.0906449e+08 4.0906449e+08 4.0906449e+08 4.0906449e+08 4.0906449e+08 4.0906449e+08 4.0906450e+08 4.0906450e+08 4.0906450e+08 4.0906449e+08 4.0906451e+08 4.0906453e+08 4.0906455e+08 18136.707 5777.8787 1655.9664 694.22578 325.65759 154.38664 68.176441 42.557129 24.567523 12.319353 4.4599652 -1.0132753e-06 -1.7974934 -1.4901750 0.49408506 19.951801 +1000.0000 31.897947 -13.838285 3.2368729 177252.33 177252.38 177252.43 177252.49 177252.57 177252.67 177252.98 177253.48 177253.95 177254.76 177255.58 177263.56 177271.52 177279.51 177287.47 7382.4402 3119.1944 1070.1486 472.70089 223.11147 103.28436 43.024994 25.550177 13.691159 6.0930859 1.7719690 2.3841767e-07 0.23028103 2.0460460 5.1257576 20.042677 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_27.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_27.xvg new file mode 100644 index 0000000..89eec29 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_27.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.27/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# GROningen Mixture of Alchemy and Childrens' Stories +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 27: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.9000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.9000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 41.072212 134.85043 1.6783364 106.02821 106.04498 106.07018 106.11213 106.15409 106.19606 106.36389 106.61563 106.86737 107.28696 107.70655 117.97471 128.24273 138.51081 148.77889 72.779519 27.246637 -20.010797 -38.927378 -44.091382 -41.649318 -34.648238 -29.994554 -24.768677 -19.078523 -13.009886 -6.6317235 -1.1920929e-07 6.8395142 13.849059 19.831074 +1.0000 -109.72826 46.163960 7.9468679 1981296.3 1981296.4 1981296.5 1981296.7 1981296.9 1981297.1 1981297.9 1981299.1 1981300.3 1981302.3 1981304.3 1981276.9 1981249.5 1981222.0 1981194.5 9313.8903 3232.9617 990.79798 418.70763 190.59298 83.757145 31.394673 16.722070 7.1606468 1.4868143 -1.1870631 -1.5178329 -1.7881393e-07 2.9885156 7.1550452 19.849907 +2.0000 -7.0029564 68.552620 5.7279119 628665.18 628665.21 628665.29 628665.44 628665.58 628665.72 628666.30 628667.16 628668.01 628669.45 628670.88 628669.12 628667.42 628665.60 628663.87 8150.2490 2678.0857 746.85874 293.31136 122.46560 46.542296 11.856253 3.0379501 -2.0467818 -4.3158654 -4.4288768 -2.8697332 -2.9802277e-07 3.9058929 8.6367305 20.000538 +3.0000 6.9290032 93.407417 5.2393355 37713.574 37713.626 37713.704 37713.835 37713.966 37714.097 37714.621 37715.407 37716.197 37717.503 37718.813 37720.547 37722.278 37724.013 37725.743 2335.3231 942.16004 294.38296 109.82838 35.286784 2.6787406 -10.052524 -12.068109 -12.108349 -10.626433 -7.9567600 -4.3506346 1.7881393e-07 4.9465378 10.372474 19.952038 +4.0000 -18.164259 69.868446 8.6648016 2149863.0 2149863.1 2149863.2 2149863.5 2149863.7 2149863.9 2149864.8 2149866.1 2149867.4 2149869.5 2149871.7 2149867.1 2149862.8 2149858.2 2149853.6 9899.6859 2938.3607 749.99231 280.68735 112.68567 40.642525 8.7863647 0.96730639 -3.3549210 -5.0646940 -4.7906639 -2.9896567 -2.3841858e-07 3.9235613 8.5863787 19.968273 +5.0000 8.2942657 114.34319 2.6520662 257298.69 257298.71 257298.75 257298.82 257298.89 257298.95 257299.22 257299.62 257300.01 257300.68 257301.34 257303.41 257305.49 257307.57 257309.63 979.70569 395.62593 114.67159 27.798113 -7.2795729 -20.588125 -22.758352 -21.271863 -18.575505 -14.926375 -10.519389 -5.5047754 2.9802322e-08 5.9019773 12.126761 19.930748 +6.0000 34.968929 79.728401 12.354212 80223.622 80223.745 80223.930 80224.239 80224.548 80224.857 80226.092 80227.946 80229.799 80232.887 80235.976 80244.718 80253.460 80262.202 80270.944 2835.6202 1200.4250 404.49017 164.35436 64.429480 18.746131 -1.3049869 -5.7615457 -7.7058127 -7.7230328 -6.2430255 -3.5872578 -2.9802322e-08 4.3305558 9.2576048 19.846712 +7.0000 -13.148101 36.077980 14.039703 9.1860216e+09 9.1860216e+09 9.1860216e+09 9.1860216e+09 9.1860216e+09 9.1860216e+09 9.1860216e+09 9.1860216e+09 9.1860216e+09 9.1860216e+09 9.1860216e+09 9.1860216e+09 9.1860216e+09 9.1860216e+09 9.1860216e+09 9753.3417 3471.4439 1059.9240 448.02262 205.74604 92.356339 36.374693 20.451629 9.8733770 3.3548064 -0.034137758 -0.98032363 1.8189894e-12 2.5128150 6.2533206 19.891432 +8.0000 23.062923 7.7144008 6.9902411 12037478. 12037478. 12037478. 12037478. 12037479. 12037479. 12037480. 12037481. 12037482. 12037483. 12037485. 12037491. 12037497. 12037502. 12037508. 14979.780 5070.3182 1483.2109 621.09058 288.96004 134.95821 58.173952 35.712283 20.218967 9.9778587 3.7575796 0.65598656 -1.2814999e-06 1.2795139 4.1024875 20.013821 +9.0000 -32.749962 -45.037632 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48.719238 5.4053998 1.0798960e+15 1.0798960e+15 1.0798960e+15 1.0798960e+15 1.0798960e+15 1.0798960e+15 1.0798960e+15 1.0798960e+15 1.0798960e+15 1.0798960e+15 1.0798960e+15 1.0798960e+15 1.0798960e+15 1.0798960e+15 1.0798960e+15 8325.4005 2898.2266 894.88181 379.47438 172.25807 74.855827 27.213783 13.965292 5.4275697 0.47893661 -1.6965344 -1.7040145 -5.9604645e-08 3.0660850 7.2232948 19.979155 +990.0000 183.98668 12.521329 3.5591452 6.0943908e+09 6.0943908e+09 6.0943908e+09 6.0943908e+09 6.0943908e+09 6.0943908e+09 6.0943908e+09 6.0943908e+09 6.0943908e+09 6.0943908e+09 6.0943908e+09 6.0943908e+09 6.0943908e+09 6.0943908e+09 6.0943908e+09 24036.278 6922.3458 1778.8218 699.14408 312.25042 141.36323 59.209368 35.763900 19.837629 9.4890068 3.3482339 0.42735764 2.3841858e-07 1.5231464 4.5847768 19.916994 +991.0000 -559.49530 62.862003 13.807165 5.0390216e+08 5.0390216e+08 5.0390216e+08 5.0390216e+08 5.0390216e+08 5.0390216e+08 5.0390216e+08 5.0390217e+08 5.0390217e+08 5.0390217e+08 5.0390217e+08 5.0390204e+08 5.0390188e+08 5.0390174e+08 5.0390161e+08 11167.281 3357.6147 894.45484 346.46243 145.47440 57.319859 16.971497 6.5027271 0.23241287 -2.8961131 -3.6358719 -2.5349745 -2.2351742e-08 3.6626068 8.2185032 19.963575 +992.0000 -52.822910 68.030380 9.2576799 204837.74 204837.83 204837.97 204838.20 204838.43 204838.66 204839.59 204840.98 204842.37 204844.68 204846.99 204833.80 204820.58 204807.39 204794.17 6139.9902 2329.5914 723.14394 298.17621 128.81252 50.827042 14.164436 4.5958172 -1.0733124 -3.7735048 -4.1810686 -2.7972560 4.5448542e-07 3.9215147 8.7430645 19.978949 +993.0000 10.218117 27.162251 10.024155 2729560.1 2729560.2 2729560.4 2729560.6 2729560.9 2729561.1 2729562.1 2729563.6 2729565.1 2729567.6 2729570.1 2729572.6 2729575.3 2729577.8 2729580.3 10032.275 3750.9651 1173.0213 499.69895 231.39990 105.54482 43.096206 25.148444 13.055638 5.3947453 1.1381185 -0.47106245 -2.3841858e-07 2.1198237 5.5557610 19.958139 +994.0000 44.230263 19.343075 8.6361828 25799869. 25799870. 25799870. 25799870. 25799870. 25799870. 25799871. 25799872. 25799874. 25799876. 25799878. 25799890. 25799899. 25799910. 25799922. 15846.690 4969.6748 1358.8505 550.68150 249.75059 113.42488 46.929979 27.889121 15.005233 6.7350461 1.9776531 -0.068941641 0.0000000 1.7355218 4.7941872 19.902145 +995.0000 186.93100 39.794788 2.3123715 4.1304495e+13 4.1304495e+13 4.1304495e+13 4.1304495e+13 4.1304495e+13 4.1304495e+13 4.1304495e+13 4.1304495e+13 4.1304495e+13 4.1304495e+13 4.1304495e+13 4.1304495e+13 4.1304495e+13 4.1304495e+13 4.1304495e+13 9317.4976 3063.9974 899.11100 375.33742 170.24385 74.843157 28.187378 15.108513 6.5713008 1.4848126 -0.94087742 -1.2894896 2.9802322e-07 2.5924323 6.2284388 19.975245 +996.0000 106.59421 66.757019 2.7001681 87940.596 87940.623 87940.664 87940.731 87940.799 87940.866 87941.136 87941.541 87941.954 87942.621 87943.297 87969.943 87996.589 88023.242 88049.888 7589.5449 2743.5402 796.40634 316.90916 134.12910 52.346139 14.615719 4.8655843 -0.89251591 -3.6406685 -4.0846269 -2.7421559 -5.9604645e-08 3.8484093 8.5773142 19.899776 +997.0000 49.143696 33.101601 11.062430 2.6081572e+08 2.6081572e+08 2.6081572e+08 2.6081572e+08 2.6081572e+08 2.6081572e+08 2.6081572e+08 2.6081573e+08 2.6081573e+08 2.6081573e+08 2.6081573e+08 2.6081574e+08 2.6081575e+08 2.6081576e+08 2.6081577e+08 8615.6511 3353.9544 1083.4413 466.17613 215.90453 97.672707 39.015177 22.256595 11.065286 4.0976882 0.38045719 -0.80542098 0.0000000 2.3850295 6.0317226 20.021029 +998.0000 -5.3301396 17.696939 3.1548295 1.7889840e+10 1.7889840e+10 1.7889840e+10 1.7889840e+10 1.7889840e+10 1.7889840e+10 1.7889840e+10 1.7889840e+10 1.7889840e+10 1.7889840e+10 1.7889840e+10 1.7889840e+10 1.7889840e+10 1.7889840e+10 1.7889840e+10 12684.396 4462.6047 1343.4523 565.78759 261.85115 120.58911 50.581274 30.331670 16.539349 7.6111098 2.4023532 0.073977377 -4.1723251e-07 1.7062324 4.8285790 19.980762 +999.0000 -7.2948399 68.812767 2.0235534 49671.770 49671.790 49671.822 49671.871 49671.922 49671.972 49672.175 49672.478 49672.782 49673.289 49673.793 49671.969 49670.145 49668.324 49666.498 5377.5220 2276.6775 764.80565 325.52012 143.64705 58.215276 17.423901 6.5973462 0.050013947 -3.2325086 -3.9905259 -2.7743950 -2.3841858e-07 4.0139517 9.0200959 20.066624 +1000.0000 24.757025 68.124046 5.9938211 61368.818 61368.878 61368.968 61369.118 61369.268 61369.418 61370.021 61370.916 61371.815 61373.314 61374.812 61381.000 61387.188 61393.380 61399.568 4399.5802 1913.6057 682.11227 303.19782 138.30556 57.713758 17.961824 7.1532489 0.50191494 -2.9259075 -3.8233519 -2.7141045 -5.9611921e-08 4.0065115 9.0595856 19.955379 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_28.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_28.xvg new file mode 100644 index 0000000..0841a15 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_28.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.28/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Guyana Rwanda Oman Macau Angola Cameroon Senegal +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 28: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 0.9500, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.9500" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 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3.2677141e+08 3.2677141e+08 3.2677141e+08 3.2677141e+08 3.2677141e+08 3.2677141e+08 3.2677140e+08 3.2677140e+08 3.2677142e+08 3.2677142e+08 14587.042 4856.9371 1405.9674 585.74923 270.68344 124.87205 52.399320 31.295675 16.812424 7.3193003 1.6463269 -1.0638299 -1.4509515 -2.4214341e-07 2.9162935 19.945749 +3.0000 30.767864 48.321529 13.536730 1.8646811e+08 1.8646811e+08 1.8646812e+08 1.8646812e+08 1.8646812e+08 1.8646812e+08 1.8646812e+08 1.8646812e+08 1.8646812e+08 1.8646812e+08 1.8646813e+08 1.8646813e+08 1.8646814e+08 1.8646815e+08 1.8646815e+08 16196.395 5401.5103 1527.6158 621.24241 281.28767 127.39025 52.361853 30.827063 16.190304 6.7077870 1.1387603 -1.4182279 -1.6304947 1.4901616e-08 3.0902563 19.977674 +4.0000 -35.726227 62.145687 5.1870966 1.0468690e+09 1.0468690e+09 1.0468690e+09 1.0468690e+09 1.0468690e+09 1.0468690e+09 1.0468690e+09 1.0468690e+09 1.0468690e+09 1.0468690e+09 1.0468690e+09 1.0468690e+09 1.0468689e+09 1.0468689e+09 1.0468689e+09 13901.729 4352.2444 1191.0113 476.03878 210.26485 90.899921 33.654697 17.662256 7.1417945 0.72130188 -2.5772675 -3.4662425 -2.4742528 -2.2351742e-07 3.6514470 19.933403 +5.0000 12.102431 94.040604 6.3494487 4534079.3 4534079.4 4534079.5 4534079.6 4534079.8 4534079.9 4534080.6 4534081.5 4534082.5 4534084.1 4534085.7 4534088.4 4534091.7 4534094.4 4534097.7 4437.3617 1611.7395 493.84491 195.90074 76.496536 22.201840 -2.1275901 -7.8573044 -10.699432 -11.332030 -10.250978 -7.8259379 -4.3371243 1.0430813e-07 5.0176082 20.053141 +6.0000 -2.5332372 111.65570 3.9628382 217287.07 217287.11 217287.17 217287.26 217287.36 217287.46 217287.86 217288.45 217289.05 217290.04 217291.03 217290.39 217289.75 217289.13 217288.49 1813.6693 647.90602 174.62975 47.904923 -0.34881355 -19.162801 -24.120280 -23.572323 -21.649487 -18.666245 -14.854602 -10.389034 -5.4029880 -1.4901161e-08 5.7385454 19.998497 +7.0000 -68.323830 100.31400 3.9190869 79409.689 79409.729 79409.787 79409.885 79409.983 79410.081 79410.473 79411.065 79411.653 79412.633 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3.1746340e+09 3.1746340e+09 3.1746340e+09 3.1746340e+09 13196.328 4893.2562 1514.7477 648.73812 306.75313 146.01834 64.847566 40.748818 23.867779 12.424830 5.1415224 1.0806783 -0.45669509 4.1723342e-07 2.0443860 19.881926 +993.0000 11.898292 18.913416 2.4694350 877068.26 877068.29 877068.33 877068.39 877068.39 877068.51 877068.76 877069.13 877069.50 877070.12 877070.73 877073.71 877076.69 877079.67 877082.65 14368.812 5474.6769 1696.0144 719.65158 338.34553 161.16562 72.348327 46.017715 27.525177 14.899898 6.7349095 2.0052835 -0.048950322 -2.9802322e-07 1.7153384 20.005854 +994.0000 91.911011 36.140099 2.5716634 4.0515657e+08 4.0515657e+08 4.0515657e+08 4.0515657e+08 4.0515657e+08 4.0515657e+08 4.0515657e+08 4.0515657e+08 4.0515657e+08 4.0515657e+08 4.0515657e+08 4.0515661e+08 4.0515664e+08 4.0515664e+08 4.0515667e+08 16000.581 5331.9018 1523.8296 623.99998 284.81445 130.85623 55.464732 33.652953 18.678150 8.7990860 2.7787125 -0.28026811 -1.0407118 -2.3841858e-07 2.4633699 19.939215 +995.0000 51.567772 63.325756 10.443216 400804.64 400804.74 400804.90 400805.19 400805.42 400805.68 400806.73 400808.29 400809.86 400812.47 400815.08 400827.99 400840.90 400853.77 400866.68 10780.712 3629.7074 1047.6613 429.32855 191.75579 82.893956 30.133043 15.363468 5.6801452 -0.16774637 -3.0790179 -3.7130502 -2.5622304 1.4959369e-08 3.6864976 19.874294 +996.0000 -78.726021 64.103279 10.987572 9.7654148e+09 9.7654148e+09 9.7654148e+09 9.7654148e+09 9.7654148e+09 9.7654148e+09 9.7654148e+09 9.7654148e+09 9.7654148e+09 9.7654148e+09 9.7654148e+09 9.7654148e+09 9.7654148e+09 9.7654148e+09 9.7654148e+09 10526.226 3598.2705 1070.3490 444.06920 199.81436 87.019323 32.047713 16.586935 6.4077487 0.21715270 -2.9160449 -3.6760623 -2.5745221 -4.7683716e-07 3.7484212 19.898466 +997.0000 -33.489151 22.118477 9.4687271 1.8222070e+14 1.8222070e+14 1.8222070e+14 1.8222070e+14 1.8222070e+14 1.8222070e+14 1.8222070e+14 1.8222070e+14 1.8222070e+14 1.8222070e+14 1.8222070e+14 1.8222070e+14 1.8222070e+14 1.8222070e+14 1.8222070e+14 14054.170 5095.7726 1630.2785 719.88679 348.82137 169.81832 77.405834 49.501529 29.718721 16.107401 7.2531835 2.1103568 -0.10736711 2.9802322e-08 1.9686907 20.029633 +998.0000 17.812582 30.054850 2.5845881 1.2062973e+09 1.2062973e+09 1.2062973e+09 1.2062973e+09 1.2062973e+09 1.2062973e+09 1.2062973e+09 1.2062973e+09 1.2062973e+09 1.2062973e+09 1.2062973e+09 1.2062973e+09 1.2062973e+09 1.2062973e+09 1.2062973e+09 13265.964 5085.5505 1638.6483 716.84212 343.50049 165.02693 73.793652 46.503579 27.311032 14.255102 5.9180391 1.2546114 -0.51914290 -6.2584877e-07 2.3517079 20.026258 +999.0000 5.5052524 -6.1865301 4.7145386 3.4702918e+08 3.4702918e+08 3.4702918e+08 3.4702918e+08 3.4702918e+08 3.4702918e+08 3.4702919e+08 3.4702919e+08 3.4702919e+08 3.4702919e+08 3.4702919e+08 3.4702922e+08 3.4702921e+08 3.4702921e+08 3.4702921e+08 28098.047 8800.5975 2426.1406 993.84981 463.64465 223.30033 103.71888 68.059439 42.709006 25.007194 13.073786 5.5514661 1.4421585 -5.0291419e-08 0.65965338 19.933979 +1000.0000 -6.1087489 43.050278 11.419807 20938459. 20938459. 20938459. 20938460. 20938460. 20938460. 20938461. 20938463. 20938465. 20938468. 20938471. 20938469. 20938467. 20938466. 20938464. 16523.652 5504.9957 1538.3468 619.51893 278.62006 125.81242 51.893133 30.759536 16.403000 7.0816957 1.5621442 -1.0475738 -1.4043906 2.2351742e-08 2.7923621 20.052473 diff --git a/src/alchemtest/gmx/ABFE/complex/dhdl_29.xvg b/src/alchemtest/gmx/ABFE/complex/dhdl_29.xvg new file mode 100644 index 0000000..0bd1880 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/complex/dhdl_29.xvg @@ -0,0 +1,1059 @@ +# This file was created Sun Mar 7 23:28:19 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/complex/lambda.29/PROD +# Command line: +# mdrun_mpi -deffnm prod -replex 1000 -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD lambda.20/PROD lambda.21/PROD lambda.22/PROD lambda.23/PROD lambda.24/PROD lambda.25/PROD lambda.26/PROD lambda.27/PROD lambda.28/PROD lambda.29/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Giant Rising Ordinary Mutants for A Clerical Setup +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 29: (coul-lambda, vdw-lambda, bonded-lambda) = (1.0000, 1.0000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 1.0000" +@ s2 legend "dH/d\xl\f{} bonded-lambda = 1.0000" +@ s3 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0100)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0250)" +@ s6 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0500)" +@ s7 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.0750)" +@ s8 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.3500)" +@ s11 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.5000)" +@ s12 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 0.7500)" +@ s13 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000, 1.0000)" +@ s14 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000, 1.0000)" +@ s15 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000, 1.0000)" +@ s16 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000, 1.0000)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000, 1.0000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500, 1.0000)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000, 1.0000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000, 1.0000)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000, 1.0000)" +@ s22 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000, 1.0000)" +@ s23 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000, 1.0000)" +@ s24 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000, 1.0000)" +@ s25 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500, 1.0000)" +@ s26 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000, 1.0000)" +@ s27 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500, 1.0000)" +@ s28 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000, 1.0000)" +@ s29 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500, 1.0000)" +@ s30 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000, 1.0000)" +@ s31 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500, 1.0000)" +@ s32 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000, 1.0000)" +@ s33 legend "pV (kJ/mol)" +0.0000 52.326817 131.07521 3.3616972 918.59053 918.62418 918.67463 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1.2763386e+12 15237.069 5158.7642 1509.8667 626.21445 286.76601 130.67136 53.606084 31.236852 15.879598 5.7744085 -0.33583349 -3.3674975 -4.0005805 -2.7475619 0.0000000 19.954037 +6.0000 14.190560 94.622391 6.9645281 9.5169353e+08 9.5169353e+08 9.5169353e+08 9.5169353e+08 9.5169354e+08 9.5169354e+08 9.5169354e+08 9.5169354e+08 9.5169354e+08 9.5169354e+08 9.5169354e+08 9.5169354e+08 9.5169355e+08 9.5169355e+08 9.5169355e+08 7029.8904 2480.9110 743.74194 301.11579 126.77511 46.787391 8.9889303 -1.0384564 -7.1413430 -10.267995 -11.104805 -10.158546 -7.8098531 -4.3489355 0.0000000 19.928267 +7.0000 23.012943 71.828087 10.604122 6.4128680e+08 6.4128680e+08 6.4128680e+08 6.4128680e+08 6.4128680e+08 6.4128680e+08 6.4128680e+08 6.4128680e+08 6.4128680e+08 6.4128681e+08 6.4128681e+08 6.4128687e+08 6.4128686e+08 6.4128686e+08 6.4128686e+08 12028.605 4276.1514 1322.9923 566.43735 264.20032 121.30934 49.421351 28.362373 13.872951 4.3586970 -1.3324148 -4.0493365 -4.4285031 -2.9542406 0.0000000 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19529251. 19529254. 19529257. 12847.182 4689.9947 1467.3571 634.30559 300.78647 142.35483 61.797309 37.816859 21.020538 9.6600811 2.4733795 -1.4688337 -2.8625975 -2.2371007 0.0000000 19.919279 +11.0000 7.0531378 48.523178 17.513597 6.9319295e+08 6.9319296e+08 6.9319296e+08 6.9319296e+08 6.9319296e+08 6.9319296e+08 6.9319296e+08 6.9319296e+08 6.9319296e+08 6.9319297e+08 6.9319297e+08 6.9319298e+08 6.9319298e+08 6.9319299e+08 6.9319299e+08 25984.703 7698.4092 1991.4939 787.05377 355.75383 164.71283 71.804294 44.734619 25.890549 13.126176 4.9317238 0.22181728 -1.7990826 -1.7236517 0.0000000 19.936258 +12.0000 -23.708055 1.5464969 19.971247 2.0982457e+09 2.0982458e+09 2.0982457e+09 2.0982458e+09 2.0982458e+09 2.0982457e+09 2.0982458e+09 2.0982458e+09 2.0982458e+09 2.0982458e+09 2.0982458e+09 2.0982458e+09 2.0982458e+09 2.0982458e+09 2.0982458e+09 31570.275 10246.375 2882.0047 1197.3060 568.40582 280.88423 135.97283 92.042918 60.303049 37.607915 21.733839 11.075585 4.4528656 0.98374427 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4.2576719e+11 4.2576719e+11 4.2576719e+11 4.2576719e+11 4.2576719e+11 4.2576719e+11 4.2576719e+11 4.2576719e+11 29499.390 9321.1585 2598.8490 1078.8901 509.81505 248.67111 117.13481 77.503758 49.117221 29.112575 15.457654 6.6790038 1.6883941 -0.33079096 0.0000000 19.838762 +981.0000 -10.476231 69.786575 6.4704876 1978952.4 1978952.5 1978952.6 1978952.8 1978952.9 1978953.1 1978953.7 1978954.7 1978955.7 1978957.3 1978958.9 1978956.3 1978953.7 1978951.1 1978948.5 15203.532 5283.8202 1525.1344 624.03238 282.64453 127.33179 51.350227 29.460957 14.521398 4.7709272 -1.0437723 -3.8333959 -4.2717474 -2.8652841 0.0000000 19.844526 +982.0000 -19.085926 63.393330 11.128485 3349682.1 3349682.2 3349682.3 3349682.6 3349682.9 3349683.2 3349684.3 3349686.0 3349687.6 3349690.4 3349693.2 3349688.4 3349683.7 3349678.9 3349674.2 20217.733 6949.2438 1994.2785 824.85290 382.36044 179.30429 78.165184 48.327596 27.468067 13.331289 4.3096538 -0.76726088 -2.7674799 -2.3450896 0.0000000 19.990822 +983.0000 22.075253 93.420609 8.3175583 2028865.0 2028865.1 2028865.2 2028865.4 2028865.6 2028865.8 2028866.6 2028867.9 2028869.1 2028871.2 2028873.3 2028878.8 2028884.3 2028889.8 2028895.4 7472.5581 2813.1013 871.44324 359.10762 155.56537 61.501044 16.371884 4.0726992 -3.6965486 -8.0366659 -9.7432877 -9.4028733 -7.4551648 -4.2348416 0.0000000 19.910456 +984.0000 17.784285 69.541840 9.0165777 3201567.7 3201567.8 3201567.9 3201568.1 3201568.4 3201568.6 3201569.5 3201570.8 3201572.2 3201574.4 3201576.7 3201581.4 3201585.8 3201590.2 3201594.6 12074.741 4639.5866 1478.5942 636.43969 298.37606 138.56843 58.058554 34.363266 17.950114 7.0371189 0.33960397 -3.0869713 -3.9489131 -2.7824453 0.0000000 20.011425 +985.0000 47.658363 88.687943 2.9342625 2.8952845e+08 2.8952845e+08 2.8952845e+08 2.8952845e+08 2.8952845e+08 2.8952845e+08 2.8952845e+08 2.8952845e+08 2.8952845e+08 2.8952845e+08 2.8952845e+08 2.8952845e+08 2.8952846e+08 2.8952849e+08 2.8952849e+08 11539.207 4088.2169 1214.3514 502.16360 225.54401 97.699131 35.004527 17.188058 5.3163087 -2.0624097 -5.9929215 -7.2428392 -6.3864393 -3.8600846 0.0000000 19.934303 +986.0000 73.762642 50.260532 6.3115530 3.8920820e+08 3.8920820e+08 3.8920820e+08 3.8920820e+08 3.8920820e+08 3.8920820e+08 3.8920820e+08 3.8920820e+08 3.8920820e+08 3.8920820e+08 3.8920820e+08 3.8920824e+08 3.8920825e+08 3.8920828e+08 3.8920829e+08 18748.433 6549.2305 1982.0164 847.94213 403.53803 194.61679 88.397396 56.497219 33.866626 18.214304 7.8966587 1.7101741 -1.2419406 -1.6384237 0.0000000 19.963253 +987.0000 1013.7065 95.826134 7.8484306 1.7110192e+10 1.7110192e+10 1.7110192e+10 1.7110192e+10 1.7110192e+10 1.7110192e+10 1.7110192e+10 1.7110192e+10 1.7110192e+10 1.7110192e+10 1.7110192e+10 1.7110192e+10 1.7110192e+10 1.7110193e+10 1.7110193e+10 7953.6647 2437.9144 646.24749 242.17970 93.108640 28.069230 -0.91870993 -8.0234089 -11.910465 -13.379964 -13.004539 -11.202908 -8.2868286 -4.4921933 0.0000000 19.801207 +988.0000 13.470500 52.104092 21.547871 5105252.7 5105252.9 5105253.2 5105253.7 5105254.3 5105254.8 5105257.0 5105260.2 5105263.4 5105268.8 5105274.2 5105277.6 5105280.9 5105284.3 5105287.6 13317.189 4776.9890 1488.0068 643.71172 306.43542 146.25118 64.625011 40.221549 23.041177 11.321305 3.7904525 -0.48665435 -2.2100152 -1.9113731 0.0000000 19.903778 +989.0000 -103.76554 -13.502984 13.506606 3.9908760e+11 3.9908760e+11 3.9908760e+11 3.9908760e+11 3.9908760e+11 3.9908760e+11 3.9908760e+11 3.9908760e+11 3.9908760e+11 3.9908760e+11 3.9908760e+11 3.9908760e+11 3.9908760e+11 3.9908760e+11 3.9908760e+11 44977.216 13704.526 3718.4622 1533.3013 729.16618 362.96634 178.08504 121.77446 80.880200 51.418590 30.577351 16.327725 7.1790148 2.0176684 0.0000000 19.873735 +990.0000 -91.695229 34.942757 18.551380 57814763. 57814763. 57814763. 57814764. 57814764. 57814765. 57814766. 57814769. 57814772. 57814777. 57814781. 57814761. 57814736. 57814716. 57814691. 23160.211 8159.3732 2426.0066 1022.8870 484.49381 235.31129 109.59898 71.807039 44.833737 25.939318 13.174298 5.1224080 0.73622668 -0.77134964 0.0000000 19.922321 +991.0000 1.7962006 49.110207 2.8847189 3.5657087e+09 3.5657087e+09 3.5657087e+09 3.5657087e+09 3.5657087e+09 3.5657087e+09 3.5657087e+09 3.5657087e+09 3.5657087e+09 3.5657087e+09 3.5657087e+09 3.5657087e+09 3.5657087e+09 3.5657087e+09 3.5657087e+09 16589.302 5876.5800 1793.7093 764.67663 361.29802 172.56727 77.293044 48.881705 28.840081 15.080442 6.1081019 0.83136055 -1.5612546 -1.6821920 0.0000000 19.849497 +992.0000 -72.564484 73.189445 8.5474110 6.2457136e+10 6.2457136e+10 6.2457136e+10 6.2457136e+10 6.2457136e+10 6.2457136e+10 6.2457136e+10 6.2457136e+10 6.2457136e+10 6.2457136e+10 6.2457136e+10 6.2457136e+10 6.2457136e+10 6.2457136e+10 6.2457136e+10 11323.246 3764.7206 1117.2937 469.86226 215.32721 96.096581 36.752216 19.612850 8.0056726 0.59058063 -3.6002033 -5.2800255 -4.9838297 -3.1190161 0.0000000 20.004290 +993.0000 8.1798429 101.18941 2.0112369 2069148.8 2069148.8 2069148.8 2069148.9 2069148.9 2069149.0 2069149.2 2069149.5 2069149.8 2069150.3 2069150.8 2069152.9 2069155.0 2069157.0 2069159.0 5126.0376 2091.5510 685.71723 285.73228 121.10427 43.860285 6.9848626 -2.7877510 -8.6765685 -11.596142 -12.214540 -11.029091 -8.4162151 -4.6649287 0.0000000 19.953632 +994.0000 5.0224805 -0.71492726 8.3515015 1.3732477e+10 1.3732477e+10 1.3732477e+10 1.3732477e+10 1.3732477e+10 1.3732477e+10 1.3732477e+10 1.3732477e+10 1.3732477e+10 1.3732477e+10 1.3732477e+10 1.3732477e+10 1.3732477e+10 1.3732477e+10 1.3732477e+10 41664.422 12574.548 3343.4290 1359.4661 639.31085 314.69689 152.26749 103.16552 67.712170 42.357721 24.603229 12.650597 5.1812665 1.2122564 0.0000000 20.023338 +995.0000 -22.521669 68.890312 5.1960020 20374316. 20374316. 20374316. 20374316. 20374316. 20374316. 20374317. 20374318. 20374318. 20374320. 20374321. 20374315. 20374310. 20374304. 20374299. 9968.0680 3701.2013 1180.8379 508.79398 236.90538 107.95540 43.191382 24.302049 11.371439 2.9527382 -2.0003411 -4.2592247 -4.4022682 -2.8694878 0.0000000 19.901804 +996.0000 -1202.4270 86.683128 3.7660503 6.8704896e+14 6.8704896e+14 6.8704896e+14 6.8704896e+14 6.8704896e+14 6.8704896e+14 6.8704896e+14 6.8704896e+14 6.8704896e+14 6.8704896e+14 6.8704896e+14 6.8704896e+14 6.8704896e+14 6.8704896e+14 6.8704896e+14 15413.082 4203.0434 1021.9923 378.93788 154.20220 58.079783 14.362544 2.8638627 -4.2315407 -8.0678204 -9.4507046 -8.9603206 -7.0225856 -3.9554855 0.0000000 19.873152 +997.0000 44.378345 66.123604 2.2733853 20418774. 20418774. 20418774. 20418774. 20418774. 20418775. 20418775. 20418775. 20418775. 20418776. 20418777. 20418788. 20418800. 20418810. 20418822. 17701.762 5503.1323 1506.6640 606.37658 272.58233 122.33098 49.261706 28.273061 13.965352 4.6338992 -0.93094600 -3.6058588 -4.0380332 -2.7129534 0.0000000 19.882835 +998.0000 82.605705 36.502361 3.9470553 1.1857491e+09 1.1857491e+09 1.1857491e+09 1.1857491e+09 1.1857491e+09 1.1857491e+09 1.1857491e+09 1.1857491e+09 1.1857491e+09 1.1857491e+09 1.1857491e+09 1.1857492e+09 1.1857492e+09 1.1857492e+09 1.1857492e+09 24598.679 7953.2614 2249.8486 931.60703 436.21566 209.62459 96.358966 62.557987 38.564259 21.871573 10.702045 3.7678977 0.11906139 -0.95650834 0.0000000 19.833178 +999.0000 53.373917 32.731667 8.3668852 1.1041587e+10 1.1041587e+10 1.1041587e+10 1.1041587e+10 1.1041587e+10 1.1041587e+10 1.1041587e+10 1.1041587e+10 1.1041587e+10 1.1041587e+10 1.1041587e+10 1.1041587e+10 1.1041587e+10 1.1041587e+10 1.1041587e+10 28035.556 9095.9026 2607.0209 1095.4730 520.48663 254.19889 119.38407 78.695001 49.557609 29.057441 15.118432 6.2306976 1.2760064 -0.58695422 0.0000000 19.952862 +1000.0000 170.34686 11.661949 4.9212475 5.4687117e+09 5.4687117e+09 5.4687117e+09 5.4687117e+09 5.4687117e+09 5.4687117e+09 5.4687117e+09 5.4687117e+09 5.4687117e+09 5.4687117e+09 5.4687117e+09 5.4687118e+09 5.4687118e+09 5.4687118e+09 5.4687119e+09 33879.767 10875.253 3132.4395 1326.3216 637.14611 316.64565 153.15457 103.29604 67.214829 41.430278 23.464245 11.515354 4.2503452 0.66667954 0.0000000 19.945637 diff --git a/src/alchemtest/gmx/ABFE/descr.rst b/src/alchemtest/gmx/ABFE/descr.rst new file mode 100644 index 0000000..21c8ecb --- /dev/null +++ b/src/alchemtest/gmx/ABFE/descr.rst @@ -0,0 +1,41 @@ +Gromacs: n-phenylglycinonitrile in T4 lysozyme +============================================== + +Obtain the absolute binding free energy of the n-phenylglycinonitrile +for T4 lysozyme by alchemically turning n-phenylglycinonitrile in T4 lysozyme +and water into vacuum. + +Notes +----- +Data Set Characteristics: + :Number of Legs: 2 (Restraint, Coulomb, VDW for protein; + Coulomb, VDW for water) + :Number of Windows: 11 for Restraint, 5 for Coulomb, 16 for VDW + :Length of Windows: 1ns for protein and 5ns for water + :System Size: 33005 atoms for protein and 2103 atoms for water + :Temperature: 300 K + :Pressure: 1 bar + :Alchemical Pathway: vdw + coul --> restraint + vdw + coul --> + restraint + vdw --> restraint + vacuum + :Reference Hydration Free Energy in protein: -21.721 +- 0.089 kcal/mol + :Reference Hydration Free Energy in water: -7.679 +- 0.080 kcal/mol + :Missing Values: None + :Energy unit: kJ/mol + :Time unit: ps + :Creator: \Z. Wu + :Donor: Zhiyi Wu (zhiyi.wu@bioch.ox.ac.uk) + :Date: March 2021 + :License: `CC0 + `_ + Public Domain Dedication + +This dataset was generated using +`tutorial `_ +, with the `Gromacs `_ molecular dynamics engine. + +Data sourced from [Boyce2009]_. + +.. [Boyce2009] Boyce, S.E., Mobley, D.L., Rocklin, G.J., Graves, A.P., Dill, + K.A., Shoichet, B.K. (2009) Predicting Ligand Binding Affinity with + Alchemical Free Energy Methods in a Polar Model Binding Site. J. Mol. Biol. + 394, 747–7636 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_00.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_00.xvg new file mode 100644 index 0000000..26539a3 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_00.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.00/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Green Red Orange Magenta Azure Cyan Skyblue +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 0: (coul-lambda, vdw-lambda) = (0.0000, 0.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 103.90386 15.630700 2.3841858e-07 25.975891 51.951890 77.927834 103.90378 104.98629 106.59933 111.07068 116.77766 123.35663 130.55556 138.19553 142.13896 146.14703 150.20879 154.31478 158.45679 162.62771 166.82134 171.03227 1.2681043 +5.0000 58.359997 6.2417583 -9.5367432e-07 14.589911 29.179958 43.769929 58.359908 59.061137 60.434063 64.703636 70.438907 77.181123 84.626656 92.566707 96.674204 100.85343 105.09213 109.37976 113.70725 118.06673 122.45141 126.85534 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54.521021 58.552838 63.616665 69.397329 75.680636 82.317115 85.733219 89.200172 92.709114 96.252436 99.823585 103.41690 107.02747 110.65105 1.3027536 +4915.0000 72.690880 54.166126 1.4930964e-05 18.172771 36.345502 54.518247 72.690995 75.512854 78.534753 85.046944 92.020903 99.315662 106.83201 114.49836 118.37077 122.26208 126.16776 130.08385 134.00692 137.93396 141.86234 145.78976 1.2647905 +4920.0000 70.367149 17.807949 8.5234642e-06 17.591795 35.183530 52.775279 70.367040 71.523621 73.151888 77.526070 83.020640 89.314504 96.182070 103.46142 107.21722 111.03424 114.90235 118.81281 122.75801 126.73131 130.72693 134.73981 1.2942263 +4925.0000 48.378593 10.773204 -1.9075349e-05 12.094648 24.189278 36.283918 48.378571 49.253067 50.707590 54.933322 60.425634 66.787378 73.755468 81.149009 84.963791 88.840016 92.767090 96.735915 100.73866 104.76854 108.81969 112.88700 1.2683256 +4930.0000 74.991898 8.7420511 -1.7672777e-05 18.747964 37.495882 56.243833 74.991786 75.752878 77.080400 81.045339 86.289479 92.421539 99.176390 106.36944 110.08764 113.86922 117.70327 121.58040 125.49254 129.43273 133.39491 137.37385 1.2826407 +4935.0000 91.234100 -29.612740 1.1444092e-05 22.808545 45.616974 68.425476 91.233970 90.227851 90.057653 91.680022 95.256626 100.22380 106.19291 112.88882 116.44489 120.11260 123.87511 127.71788 131.62829 135.59539 139.60963 143.66265 1.2677029 +4940.0000 95.562241 -18.680450 -4.7093257e-05 23.890462 47.781044 71.671587 95.562132 95.071198 95.349611 97.664447 101.67596 106.85263 112.84143 119.40075 122.83930 126.36110 129.95233 133.60119 137.29756 141.03276 144.79929 148.59069 1.3056253 +4945.0000 101.42075 -7.8285899 2.8550625e-05 25.355320 50.710426 76.065627 101.42082 101.43709 102.16662 105.27629 109.99876 115.84155 122.47155 129.65762 133.40597 137.23582 141.13363 145.08782 149.08844 153.12690 157.19579 161.28869 1.2560140 +4950.0000 67.555031 29.207535 9.5362775e-06 16.888723 33.777446 50.666173 67.554898 69.227529 71.269220 76.197100 81.939304 88.237685 94.919160 101.86421 105.40813 108.98829 112.59770 116.23039 119.88123 123.54579 127.22025 130.90129 1.2824191 +4955.0000 93.438004 20.549486 -1.4067162e-05 23.359511 46.719043 70.078573 93.438105 94.693695 96.353739 100.63246 105.87135 111.79352 118.20418 124.96357 128.44103 131.96973 135.54097 139.14724 142.78203 146.43967 150.11522 153.80437 1.3057300 +4960.0000 83.992783 34.225445 -2.0280480e-05 20.998158 41.996380 62.994573 83.992770 85.921102 88.236035 93.790152 100.27879 107.43877 115.08171 123.07018 127.16108 131.30235 135.48516 139.70181 143.94559 148.21061 152.49174 156.78445 1.2965093 +4965.0000 101.85098 -15.943384 -1.9133091e-05 25.462781 50.925572 76.388372 101.85116 101.48500 101.86344 104.30773 108.36848 113.53298 119.46488 125.93577 129.32152 132.78618 136.31675 139.90216 143.53289 147.20076 150.89872 154.62067 1.2951730 +4970.0000 90.283478 38.780407 -2.0986423e-05 22.571015 45.141773 67.712668 90.283557 92.419479 94.909434 100.74994 107.47583 114.84887 122.69391 130.88036 135.06982 139.30970 143.59127 147.90692 152.24994 156.61442 160.99521 165.38770 1.2845062 +4975.0000 97.396004 -25.097216 -7.1525574e-07 24.348953 48.698042 73.047063 97.396081 96.626310 96.696141 98.742980 102.61840 107.74115 113.72899 120.32259 123.78787 127.34143 130.96866 134.65713 138.39621 142.17678 145.99101 149.83213 1.2683856 +4980.0000 111.62251 -13.546889 -2.3201108e-05 27.905679 55.811277 83.716926 111.62257 111.37152 111.85896 114.51983 118.81371 124.23853 130.46024 137.24847 140.80203 144.43988 148.14847 151.91617 155.73297 159.59017 163.48027 167.39673 1.2920843 +4985.0000 97.068993 -16.293234 1.4901161e-08 24.267242 48.534490 72.801733 97.068976 96.661535 96.972137 99.280462 103.26684 108.44332 114.47278 121.11675 124.61344 128.20318 131.87150 135.60588 139.39552 143.23103 147.10426 151.00810 1.2973732 +4990.0000 61.816032 -5.8386817 9.0599060e-06 15.454001 30.908010 46.362024 61.816034 61.901707 62.647180 65.663309 70.170138 75.714732 81.991198 88.787081 92.330812 95.951382 99.636278 103.37476 107.15759 110.97678 114.82542 118.69751 1.2895185 +4995.0000 107.56207 -132.24052 5.0663948e-06 26.890616 53.781035 80.671567 107.56210 102.01027 98.263339 94.755981 94.969918 97.663031 102.05139 107.62013 110.73337 114.02006 117.45272 121.00815 124.66668 128.41156 132.22848 136.10518 1.2777442 +5000.0000 72.469246 -24.415974 -3.4272671e-07 18.117525 36.234677 54.352020 72.469353 71.731129 71.833783 73.973469 77.994893 83.320865 89.564776 96.459969 100.09064 103.81806 107.62671 111.50331 115.43646 119.41631 123.43436 127.48325 1.2821220 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_01.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_01.xvg new file mode 100644 index 0000000..89f50f8 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_01.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.01/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Great Red Oystrich Makes All Chemists Sane +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 1: (coul-lambda, vdw-lambda) = (0.2500, 0.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.2500" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 46.317490 13.392376 -11.579491 -2.8610229e-06 11.579317 23.158728 34.738135 35.673885 37.075987 40.963789 45.915977 51.611877 57.832440 64.423970 67.823118 71.276252 74.774146 78.308858 81.873531 85.462224 89.069790 92.691743 1.2843834 +5.0000 67.199303 21.329243 -16.799932 -2.2947788e-05 16.799791 33.599649 50.399507 51.717385 53.478910 58.045317 63.649354 69.987271 76.847624 84.079670 87.799594 91.573810 95.392994 99.249085 103.13508 107.04489 110.97321 114.91539 1.2839494 +10.0000 48.301136 56.890469 -12.075317 -1.7881393e-06 12.075217 24.150483 36.225750 39.197263 42.396814 49.348322 56.864416 64.788122 73.003458 81.423565 85.689181 89.982636 94.298080 98.630389 102.97505 107.32809 111.68602 116.04576 1.2705830 +15.0000 85.318489 40.528893 -21.329550 -1.5854836e-05 21.329675 42.659319 63.988940 66.181626 68.667570 74.327683 80.668463 87.485293 94.635228 102.01617 105.76921 109.55383 113.36371 117.19339 121.03813 124.89382 128.75687 132.62417 1.2769672 +20.0000 73.819069 -14.801048 -18.454741 -1.9073486e-06 18.454749 36.909508 55.364258 55.008810 55.327495 57.530802 61.270971 66.084647 71.657246 77.769816 80.978101 84.266761 87.622929 91.035580 94.495234 97.993714 101.52396 105.07986 1.2794932 +25.0000 63.923847 -53.615028 -15.981017 -5.4836273e-06 15.980956 31.961956 47.942944 45.926162 45.057723 45.928832 49.304666 54.395847 60.683328 67.814318 71.616091 75.542520 79.573580 83.692195 87.883745 92.135661 96.437131 100.77879 1.2537745 +30.0000 34.136597 1.3757111 -8.5340996 -2.1457672e-05 8.5341820 17.068315 25.602457 26.177952 27.587675 32.148684 38.249094 45.322033 53.030930 61.162982 65.341610 69.576943 73.857986 78.175471 82.521534 86.889462 91.273519 95.668758 1.2848725 +35.0000 38.007717 29.726101 -9.5019327 2.3841858e-06 9.5019298 19.003859 28.505787 30.188788 32.219955 37.105580 42.814406 49.108340 55.820054 62.829310 66.417038 70.048093 73.714935 77.411023 81.130668 84.868908 88.621414 92.384394 1.2552675 +40.0000 29.018747 44.693897 -7.2547854 8.6784356e-05 7.2548081 14.509560 21.764338 24.146690 26.790518 32.695738 39.215239 46.166090 53.418914 60.880416 64.667295 68.482222 72.319341 76.173585 80.040551 83.916402 87.797806 91.681844 1.2873898 +45.0000 78.741852 29.310648 -19.685434 4.0512532e-06 19.685520 39.370998 59.056474 60.747417 62.840793 67.994790 74.134172 80.988881 88.364414 96.117898 100.10193 104.14270 108.23085 112.35822 116.51767 120.70290 124.90841 129.12932 1.2748824 +50.0000 67.457130 25.803856 -16.864409 -5.7220459e-06 16.864161 33.728445 50.592730 52.214572 54.390689 59.929217 66.539432 73.837261 81.586274 89.633031 93.734265 97.873798 102.04343 106.23622 110.44627 114.66852 118.89868 123.13299 1.2743052 +55.0000 39.479900 31.034117 -9.8699164 1.2397766e-05 9.8699989 19.739949 29.609905 31.398433 33.602724 38.981525 45.318675 52.329397 59.816839 67.640983 71.646353 75.699987 79.793206 83.918490 88.069298 92.239930 96.425424 100.62142 1.2795691 +60.0000 46.769409 46.663155 -11.692390 -1.8119841e-05 11.692329 23.384695 35.077054 37.574011 40.356114 46.574888 53.427467 60.714516 68.300649 76.090912 80.040451 84.016969 88.014702 92.028666 96.054546 100.08858 104.12752 108.16849 1.2423724 +65.0000 87.506416 42.258362 -21.876599 -2.3841858e-05 21.876615 43.753234 65.629836 67.894220 70.432336 76.180243 82.626257 89.588001 96.929097 104.54636 108.43314 112.36092 116.32262 120.31200 124.32356 128.35243 132.39433 136.44544 1.2617610 +70.0000 56.449696 22.698204 -14.112357 -1.5735626e-05 14.112463 28.224874 42.337286 43.765114 45.701846 50.740245 56.905293 63.844631 71.321788 79.172903 83.200912 87.281506 91.405017 95.563134 99.748700 103.95552 108.17823 112.41218 1.2941051 +75.0000 57.870525 54.046001 -14.467595 3.3378601e-06 14.467686 28.935317 43.402955 46.224402 49.258578 55.836783 62.929763 70.389213 78.107241 86.004081 90.000263 94.019979 98.057986 102.10970 106.17110 110.23867 114.30933 118.38035 1.2794608 +80.0000 29.789188 27.620455 -7.4474379 2.4795532e-05 7.4472979 14.894678 22.342034 23.994153 26.125479 31.518781 38.040261 45.362071 53.254465 61.552592 65.814792 70.135874 74.505509 78.914738 83.355762 87.821776 92.306847 96.805765 1.2821816 +85.0000 65.550812 21.231037 -16.387705 2.2888184e-05 16.387757 32.775470 49.163187 50.527983 52.407189 57.293662 63.222608 69.834649 76.902305 84.275194 88.042611 91.850430 95.690443 99.555683 103.44022 107.33896 111.24757 115.16228 1.2912174 +90.0000 30.846960 42.907078 -7.7118807 9.0580434e-06 7.7116690 15.423425 23.135187 25.410254 27.918252 33.498965 39.658509 46.238818 53.123765 60.226812 63.839061 67.482688 71.151918 74.841695 78.547577 82.265657 85.992506 89.725090 1.2966794 +95.0000 45.225788 63.155895 -11.306292 -1.4305115e-06 11.306552 22.612955 33.919371 37.160580 40.551112 47.691353 55.194652 62.955287 70.895099 78.955467 83.016520 87.091930 91.177736 95.270464 99.367060 103.46483 107.56140 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+1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.02/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# GRowing Old MAkes el Chrono Sweat +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 2: (coul-lambda, vdw-lambda) = (0.5000, 0.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.5000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend 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-9.0040267e-06 14.771105 29.542228 31.133373 33.104933 37.961407 43.745612 50.199772 57.138610 64.426653 68.169147 71.963401 75.800685 79.673400 83.574910 87.499406 91.441810 95.397655 1.2947181 +5000.0000 35.358562 40.432163 -17.679315 -8.8395330 -3.1590462e-06 8.8396468 17.679297 19.913004 22.520879 28.615837 35.583236 43.164498 51.178746 59.496386 63.738342 68.022753 72.341527 76.687648 81.055021 85.438328 89.832944 94.234810 1.2635206 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_03.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_03.xvg new file mode 100644 index 0000000..d28630f --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_03.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.03/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Good ROcking Metal Altar for Chronical Sinners +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 3: (coul-lambda, vdw-lambda) = (0.7500, 0.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 0.7500" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 12.602993 56.256771 -9.4522643 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54.661340 58.333821 62.008771 65.684000 69.357568 1.2871598 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_04.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_04.xvg new file mode 100644 index 0000000..8ec8ab6 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_04.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.04/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Gnomes, ROck Monsters And Chili Sauce +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 4: (coul-lambda, vdw-lambda) = (1.0000, 0.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 -10.621305 70.704086 10.621312 7.9659456 5.3106527 2.6553273 -1.1920929e-07 3.5548771 7.1441070 14.400042 21.725540 29.089435 36.468433 43.844904 47.527859 51.205414 54.876368 58.539670 62.194404 65.839755 69.475028 73.099598 1.2914261 +5.0000 3.4293540 45.579887 -3.4292407 -2.5720238 -1.7146199 -0.85730968 1.7881393e-07 2.4481764 5.1920336 11.363257 18.200845 25.498014 33.112777 40.944752 44.918677 48.921334 52.946575 56.989087 61.044265 65.108102 69.177124 73.248286 1.2938530 +10.0000 9.5191050 63.255299 -9.5190989 -7.1393499 -4.7595505 -2.3797719 6.7055225e-07 3.2381487 6.6111856 13.681265 21.077921 28.704811 36.490690 44.382165 48.354451 52.338784 56.331570 60.329661 64.330291 68.331024 72.329729 76.324519 1.2744288 +15.0000 2.2603047 15.169628 -2.2602052 -1.6951816 -1.1300923 -0.56504994 1.6093254e-06 1.0308368 2.5373933 6.6485853 11.829525 17.750508 24.188534 30.988621 34.488697 38.040617 41.635258 45.264795 48.922495 52.602545 56.299925 60.010272 1.2983140 +20.0000 13.392082 60.283791 -13.392192 -10.044086 -6.6960953 -3.3480475 -1.0430813e-07 3.0750801 6.2595211 12.892830 19.794332 26.885842 34.108732 41.418532 45.095057 48.781214 52.473946 56.170561 59.868691 63.566241 67.261374 70.952454 1.2966648 +25.0000 0.83132225 52.177628 -0.83136411 -0.62360063 -0.41568265 -0.20783930 7.4505806e-07 2.7291849 5.6733847 12.078432 19.007236 26.311308 33.882451 41.640509 45.570197 49.525276 53.500444 57.491058 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12.308757 19.080739 26.106155 33.306827 40.625106 44.314429 48.017898 51.731736 55.452652 59.177771 62.904564 66.630831 70.354627 1.3080789 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_05.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_05.xvg new file mode 100644 index 0000000..0138273 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_05.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.05/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# God Rules Over Mankind, Animals, Cosmos and Such +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 5: (coul-lambda, vdw-lambda) = (1.0000, 0.0500)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.0500" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 -7.1471605 31.634672 5.8838002 4.0970647 2.3103179 0.52357511 -1.2631627 0.0000000 1.8538562 6.8762983 13.133981 20.216227 27.858093 35.881713 39.996612 44.163857 48.373485 52.617011 56.887178 61.177749 65.483367 69.799392 1.2834307 +5.0000 -14.569353 76.092865 10.803659 7.1613560 3.5190056 -0.12332676 -3.7656522 0.0000000 3.8395632 11.696451 19.730838 27.886331 36.119659 44.397340 48.544429 52.693320 56.841624 60.987238 65.128291 69.263124 73.390282 77.508460 1.2768863 +10.0000 1.9988506 59.832756 -4.8835208 -4.3836685 -3.8840351 -3.3842932 -2.8845590 1.1324883e-06 3.0865396 9.7383664 16.867453 24.331297 32.027844 39.882634 43.851541 47.840511 51.844760 55.860125 59.882979 63.910142 67.938850 71.966665 1.2713623 +15.0000 -2.7292411 48.270432 0.44267561 -0.23958343 -0.92197430 -1.6042944 -2.2866273 -2.3841858e-07 2.5265205 8.1536183 14.360607 20.982451 27.900378 35.027442 38.648531 42.299062 45.973421 49.666720 53.374687 57.093586 60.820151 64.551509 1.2767590 +20.0000 0.58325309 32.197636 -1.9329915 -1.7870192 -1.6413502 -1.4955464 -1.3497428 4.1350722e-07 1.8353450 6.6139940 12.459058 19.032452 26.108741 33.532815 37.339732 41.195203 45.090215 49.017054 52.969085 56.940588 60.926628 64.922919 1.2784016 +25.0000 1.6555189 13.193470 -1.9206648 -1.5066789 -1.0928325 -0.67890681 -0.26499087 4.7683716e-07 0.99442413 4.5854470 9.6592853 15.707358 22.408937 29.553427 33.245217 36.997971 40.800433 44.643104 48.517930 52.418049 56.337610 60.271584 1.2648815 +30.0000 0.84151554 40.859028 -2.6809921 -2.4704006 -2.2601852 -2.0497738 -1.8393623 -9.5367432e-07 2.2218300 7.5595886 13.779848 20.618080 27.891100 35.468834 39.341432 43.256993 47.207520 51.186106 55.186758 59.204263 63.234094 67.272285 1.2807276 +35.0000 0.11604525 32.135201 -1.4938457 -1.4648302 -1.4358061 -1.4067866 -1.3777683 -7.1525574e-07 1.8018817 6.3473276 11.779005 17.805984 24.240597 30.956102 34.390405 37.863875 41.369244 44.900285 48.451643 52.018689 55.597425 59.184369 1.3020648 +40.0000 -2.0153260 47.742435 -0.26310346 -0.76687640 -1.2707495 -1.7745419 -2.2783564 0.0000000 2.4843375 7.9491950 13.918839 20.252155 26.846386 33.625527 37.066047 40.532617 44.020235 47.524527 51.041666 54.568286 58.101444 61.638538 1.2982278 +45.0000 5.8101230 41.074825 -7.6679544 -6.2154148 -4.7628889 -3.3103860 -1.8578650 2.3655593e-07 2.2268837 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/home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.06/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# GRoups of Organic Molecules in ACtion for Science +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 6: (coul-lambda, vdw-lambda) = (1.0000, 0.1000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.1000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 -3.3903551 63.990688 -2.8186203 -3.6661884 -4.5137943 -5.3613840 -6.2089723 -3.1546733 -4.1723251e-07 6.5512477 13.346747 20.314134 27.399259 34.561136 38.160765 41.768456 45.381398 48.997127 52.613467 56.228498 59.840537 63.448090 1.2872398 +5.0000 -3.3989704 67.279938 -3.0545541 -3.9043476 -4.7540628 -5.6038177 -6.4535691 -3.2990497 5.9604645e-08 6.9501752 14.261458 21.833125 29.589286 37.472123 41.446721 45.437167 49.439439 53.449993 57.465693 61.483764 65.501762 69.517509 1.3006260 +10.0000 3.9476349 45.945492 -7.9603767 -6.9732729 -5.9864748 -4.9995415 -4.0126032 -2.1623333 -6.6310167e-07 5.0357949 10.756610 16.946297 23.460116 30.197647 33.627078 37.087266 40.572222 44.076795 47.596530 51.127562 54.666544 58.210549 1.3188549 +15.0000 -2.2548058 51.091557 -2.3238030 -2.8876320 -3.4513064 -4.0150574 -4.5788087 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12.856651 48.113369 -17.342146 -14.127924 -10.913808 -7.6996414 -4.4854727 -2.3294570 -1.9082800e-06 5.0648645 10.529464 16.271524 22.205512 28.270221 31.337161 34.421067 37.518147 40.625114 43.739127 46.857710 49.978713 53.100259 1.2769550 +5000.0000 17.657881 36.329067 -20.622622 -16.208150 -11.793668 -7.3792072 -2.9647349 -1.6599912 -2.3841858e-07 4.1557037 9.1419424 14.714513 20.703513 26.988133 30.212965 33.480902 36.784556 40.117555 43.474386 46.850261 50.241034 53.643081 1.2982751 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_07.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_07.xvg new file mode 100644 index 0000000..86bed68 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_07.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.07/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Great Red Oystrich Makes All Chemists Sane +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 7: (coul-lambda, vdw-lambda) = (1.0000, 0.2000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.2000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 -15.965356 5.8609161 22.394839 18.403598 14.412197 10.420869 6.4295484 3.0364953 1.0167102 9.8347664e-07 1.7921591 5.4442994 10.359903 16.148670 19.284517 22.546828 25.914921 29.371368 32.901413 36.492506 40.133951 43.816573 1.2929277 +5.0000 6.1375308 63.894756 -16.419150 -14.884711 -13.350403 -11.816039 -10.281677 -8.2753620 -5.8455652 -6.7055225e-07 6.8168709 14.314194 22.291417 30.606147 34.856595 39.154963 43.492445 47.861416 52.255249 56.668166 61.095140 65.531760 1.2780915 +10.0000 12.824890 40.240845 -12.352920 -9.1467622 -5.9404888 -2.7342831 0.47192419 -1.9829211 -2.4667186 5.3644180e-07 5.0237949 11.424435 18.628561 26.324139 30.295409 34.326479 38.404542 42.519157 46.661738 50.825152 55.003454 59.191632 1.2848592 +15.0000 -8.2037125 65.723000 -3.6345443 -5.6854791 -7.7363380 -9.7872579 -11.838172 -9.1736391 -6.2877834 -1.1920929e-07 6.7950367 13.942219 21.333399 28.891087 32.714025 36.558575 40.419864 44.293665 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26.498656 30.078764 33.717612 37.404840 41.131606 44.890329 48.674502 52.478501 1.2803695 +5000.0000 -9.1307173 66.608406 -2.5252379 -4.8079025 -7.0905535 -9.3732072 -11.655868 -9.1301593 -6.3074143 -2.3841858e-07 6.9277361 14.265361 21.875374 29.664361 33.604711 37.566875 41.545493 45.535981 49.534402 53.537360 57.541935 61.545585 1.2911630 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_08.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_08.xvg new file mode 100644 index 0000000..720392a --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_08.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.08/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Getting the Right Output Means no Artefacts in Calculating Stuff +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 8: (coul-lambda, vdw-lambda) = (1.0000, 0.3000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.3000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 -12.987641 39.567234 12.656696 9.4097716 6.1628956 2.9159920 -0.33089814 -2.6649411 -3.7101021 -3.0723063 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6.0035193 1.3471649 -1.2497903 -2.3670545 -1.1919765e-06 4.5403610 10.514077 17.464995 21.209319 25.094225 29.096664 33.197238 37.379520 41.629514 45.935262 50.286476 1.2663826 +4995.0000 -9.1600952 38.025272 5.0594989 2.7695041 0.47947420 -1.8105348 -4.1005466 -4.7799188 -4.7787336 -3.1805185 0.0000000 4.2979709 9.3936711 15.062257 18.059144 21.142625 24.299263 27.517515 30.787432 34.100413 37.449022 40.826793 1.2958663 +5000.0000 -15.822462 38.410690 20.108196 16.152637 12.196990 8.2413981 4.2857975 0.049605883 -2.1768719 -2.7140593 -9.5367432e-07 4.6608036 10.555252 17.260157 20.829056 24.508552 28.278974 32.124020 36.030077 39.985705 43.981245 48.008485 1.2672824 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_09.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_09.xvg new file mode 100644 index 0000000..bc9e4be --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_09.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.09/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# GROwing Monsters And Cloning Shrimps +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 9: (coul-lambda, vdw-lambda) = (1.0000, 0.4000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.4000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 11.075834 37.230110 -0.63220930 2.1366221 4.9056760 7.6746103 10.443551 4.4624689 0.50874612 -3.0809691 -2.7869732 2.9057264e-07 4.4421918 10.009468 13.101066 16.353036 19.738795 23.236143 26.826436 30.493936 34.225316 38.009226 1.2874137 +5.0000 7.0857887 1.0900916 217.21028 218.98178 220.75318 222.52463 224.29608 104.64614 54.335860 14.927455 2.6242809 5.9604645e-08 1.8509918 6.0960196 8.7835112 11.739522 14.907732 18.244810 21.716894 25.297160 28.964120 32.700367 1.2930080 +10.0000 -10.701906 48.782448 3.7255467 1.0502560 -1.6253560 -4.3008072 -6.9762648 -8.2293392 -8.6218431 -7.4430896 -4.3713918 2.0861626e-07 5.2789675 11.198383 14.337617 17.571644 20.885305 24.265677 27.701709 31.183903 34.704098 38.255231 1.3054869 +15.0000 15.705300 40.769390 -11.014038 -7.0878030 -3.1614641 0.76483832 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/dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_10.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.10/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# GRowing Old MAkes el Chrono Sweat +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 10: (coul-lambda, vdw-lambda) = (1.0000, 0.5000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.5000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 -1.1754600 11.950050 117.64553 117.35174 117.05781 116.76395 116.47010 76.072366 49.760335 19.828330 5.9776459 0.54555628 2.2351742e-08 2.4831103 4.5078882 6.9271558 9.6696884 12.678272 15.906510 19.316459 22.876870 26.561812 1.2948321 +5.0000 -6.3614759 66.984459 -14.707362 -16.297674 -17.888068 -19.478427 -21.068776 -20.945249 -20.118001 -16.886953 -12.162033 -6.4282193 -6.2584877e-07 6.9106639 10.499038 14.156496 17.871098 21.632670 25.432498 29.263096 33.118024 36.991702 1.2984310 +10.0000 7.6816616 14.134338 143.92928 145.84965 147.77014 149.69055 151.61096 95.496702 60.700946 23.170766 6.7305194 0.54162535 9.5367432e-07 2.8308740 5.0977181 7.7868441 10.818738 14.130327 17.671022 21.399841 25.283318 29.293885 1.2825546 +15.0000 6.8709774 -18.690216 1392.6234 1394.3411 1396.0589 1397.7767 1399.4945 376.60268 173.37162 55.828652 19.120769 4.8080102 -8.3446503e-07 0.12123112 1.3349151 3.0967098 5.2931648 7.8376239 10.662775 13.715572 16.953707 20.343056 1.3035171 +20.0000 -4.2611170 44.789242 22.423682 21.358420 20.293093 19.227800 18.162499 8.3036658 1.8397841 -4.5749711 -5.7126016 -3.7941147 -7.1525574e-07 4.9926789 7.8031021 10.772264 13.871315 17.076773 20.369390 23.733268 27.155218 30.624211 1.2858562 +25.0000 28.391211 -0.66986811 283.91230 291.01017 298.10797 305.20578 312.30358 175.25494 104.69943 38.855646 12.728048 2.5262387 9.9441968e-07 1.6134151 3.3927187 5.6312961 8.2311238 11.117315 14.231887 17.529371 20.973756 24.536213 1.2669389 +30.0000 1.9960138 3.8324494 331.30195 331.80102 332.30001 332.79909 333.29811 159.87134 90.027599 32.443101 10.458913 1.8742289 -2.3841858e-07 2.0044205 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+5000.0000 41.816235 -3.3522892 9539.3599 9549.8140 9560.2680 9570.7221 9581.1762 689.47013 229.47963 57.197635 16.653706 3.2803769 -9.2387199e-07 1.5921134 3.4848906 5.8878474 8.6904640 11.809688 15.181857 18.757346 22.496928 26.369194 1.2884859 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_11.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_11.xvg new file mode 100644 index 0000000..db865e8 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_11.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.11/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Giant Rising Ordinary Mutants for A Clerical Setup +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 11: (coul-lambda, vdw-lambda) = (1.0000, 0.6000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.6000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 -42.944801 -3.6780965 6339.1509 6328.4150 6317.6786 6306.9427 6296.2063 992.95010 404.76792 119.90837 42.890587 14.064417 2.9435958 -1.1920929e-07 0.29153477 1.3773620 3.0725784 5.2415267 7.7826820 10.618735 13.689948 16.949536 1.3068609 +5.0000 -23.205820 62.464855 26.360105 20.558569 14.757148 8.9556795 3.1542075 -5.7165374 -10.933876 -14.972099 -14.205637 -10.822349 -5.8926832 -7.4505806e-08 3.1942679 6.5121972 9.9303107 13.429610 16.994584 20.612460 24.272668 27.966380 1.2732862 +10.0000 32.860435 -136.55782 11857.819 11866.034 11874.249 11882.464 11890.679 1638.6737 809.74320 316.78960 141.88363 61.016360 20.345886 -2.0861626e-07 -5.5643635 -8.9940715 -10.760682 -11.217404 -10.633000 -9.2147972 -7.1246490 -4.4902877 1.2880279 +15.0000 13.373680 51.418282 126.48785 129.83143 133.17480 136.51827 139.86175 74.675854 40.481160 8.7150107 -2.8648018 -5.7856270 -4.2036211 -1.1920929e-07 2.7575034 5.8392365 9.1839022 12.742996 16.477627 20.356250 24.353046 28.446675 1.3003664 +20.0000 -0.070594817 12.287468 231.59745 231.57985 231.56209 231.54442 231.52675 150.65846 100.64868 45.059649 18.280852 5.4961955 0.43855684 -1.4901161e-07 0.94694259 2.4723850 4.4676250 6.8466140 9.5405156 12.493741 15.661040 19.005287 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--git a/src/alchemtest/gmx/ABFE/ligand/dhdl_12.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_12.xvg new file mode 100644 index 0000000..4e3a22c --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_12.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.12/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Getting the Right Output Means no Artefacts in Calculating Stuff +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 12: (coul-lambda, vdw-lambda) = (1.0000, 0.6500)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.6500" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to 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126.16321 52.324313 18.614774 3.5340978 2.3841858e-07 -1.7379408 -2.1032508 -1.4056618 0.12404437 2.3110803 5.0211868 8.1499175 1.2772373 +4985.0000 18.152767 37.454506 359.47083 364.00911 368.54716 373.08534 377.62348 218.96240 134.05296 52.029910 17.678193 2.9756203 -1.9862828 -1.5334008 -6.5565109e-07 2.1640362 4.8318493 7.9052400 11.307129 14.976279 18.863522 22.928994 1.2730483 +4990.0000 -19.454412 -57.513100 18011.065 18006.202 18001.337 17996.474 17991.612 1357.9317 625.57990 243.04685 110.43904 49.112904 18.568611 3.7857019 4.8428774e-07 -2.1063241 -2.9001450 -2.6575503 -1.5894874 0.14073698 2.4052269 5.1027697 1.2863256 +4995.0000 31.225550 20.434570 912.14602 919.95250 927.75884 935.56522 943.37165 395.55295 215.66629 80.819230 31.199510 9.8728292 1.2748002 -0.62056484 8.1950566e-07 1.3635306 3.3143994 5.7340227 8.5306186 11.632186 14.981575 18.532935 1.2555130 +5000.0000 -16.585264 18.207230 673.76827 669.62190 665.47555 661.32921 657.18287 311.73318 180.68096 72.801754 29.585989 9.8968916 1.5411743 -0.50933961 1.0710210e-06 1.2561108 3.1126674 5.4558899 8.1960486 11.261515 14.594527 18.148056 1.2619028 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_13.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_13.xvg new file mode 100644 index 0000000..635dd7e --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_13.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.13/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Good ROcking Metal Altar for Chronical Sinners +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 13: (coul-lambda, vdw-lambda) = (1.0000, 0.7000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.7000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 5.8545222 7.2264700 2360.8671 2362.3306 2363.7942 2365.2577 2366.7214 678.79589 355.81474 143.58329 64.348850 27.124430 9.1189994 1.4876293 0.14860081 2.9802322e-08 0.80157947 2.3684977 4.5564322 7.2512543 10.361720 13.814150 1.2792064 +5.0000 14.934912 -99.801582 821639.33 821643.11 821646.83 821650.61 821654.33 8979.9119 2703.8354 712.85994 281.17869 122.12027 50.509957 16.009848 6.3500124 -1.2833625e-06 -3.8576271 -5.8077120 -6.2780397 -5.5875141 -3.9778229 -1.6348086 1.2805262 +10.0000 -33.745499 -91.519394 4216.2975 4207.8611 4199.4248 4190.9882 4182.5519 1991.2374 1137.3590 468.24482 217.70553 102.37192 44.259938 14.416053 5.7748620 2.4735928e-06 -3.5630247 -5.3993117 -5.8741761 -5.2666570 -3.7926001 -1.6208266 1.2717916 +15.0000 54.753025 -70.048233 36704790. 36704805. 36704816. 36704830. 36704845. 6066.3825 1876.9665 532.16318 216.30028 94.468392 38.645575 11.903462 4.6102234 -8.9406967e-08 -2.5761538 -3.5867680 -3.3771999 -2.2066007 -0.27250242 2.2724461 1.2830086 +20.0000 14.075837 4.2647762 3601.2956 3604.8145 3608.3339 3611.8527 3615.3715 910.40396 437.94469 162.74726 70.727826 29.631206 10.159359 1.8595571 0.31264079 2.0861626e-07 0.66527786 2.1135082 4.1939383 6.7883192 9.8027613 13.161893 1.2635258 +25.0000 -7.3082399 -59.665306 1.1558839e+08 1.1558838e+08 1.1558838e+08 1.1558837e+08 1.1558837e+08 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458.69874 217.69960 72.308278 24.443086 5.0194659 -2.1046819 -2.8688118 -1.7798481 4.3958426e-07 2.3225425 5.0753374 8.1717242 11.544006 15.138698 18.913082 1.2683425 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_14.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_14.xvg new file mode 100644 index 0000000..924c0f2 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_14.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.14/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Glycine aRginine prOline Methionine Alanine Cystine Serine +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 14: (coul-lambda, vdw-lambda) = (1.0000, 0.7500)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.7500" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 76.456436 -182.69331 1.3722908e+10 1.3722908e+10 1.3722908e+10 1.3722908e+10 1.3722908e+10 14439.829 4721.4720 1368.9887 571.91271 264.90069 121.66142 48.843137 26.833948 11.074900 4.9173832e-07 -7.5092285 -12.268235 -14.882256 -15.807528 -15.392748 1.2670846 +5.0000 -98.122856 -86.883781 4377852.6 4377827.9 4377803.2 4377779.1 4377754.4 9285.0500 3046.8968 872.91525 359.75194 162.97671 72.179281 27.346180 14.419600 5.6452040 5.0291419e-07 -3.2505184 -4.6448227 -4.5848039 -3.3751508 -1.2500422 1.2571266 +10.0000 55.779343 -19.074137 8108145.3 8108159.3 8108173.2 8108187.2 8108201.2 4111.3775 1415.8079 424.51219 175.87459 77.636183 32.270772 10.767247 5.0900897 1.6795845 2.4028122e-07 -0.33876922 0.37343125 1.9174717 4.1251768 6.8657527 1.3031013 +15.0000 -648.34247 -122.40733 4.9724190e+10 4.9724190e+10 4.9724190e+10 4.9724189e+10 4.9724189e+10 17434.676 4745.5994 1182.7252 463.56563 206.58487 91.812139 35.529550 19.087012 7.6693059 -2.8908253e-06 -4.8248282 -7.4599339 -8.3889975 -7.9754498 -6.4964723 1.2633377 +20.0000 -80.260704 -61.344574 3.9368070e+10 3.9368070e+10 3.9368070e+10 3.9368070e+10 3.9368070e+10 8923.2917 2716.6915 735.97038 296.02873 131.80800 57.263223 21.095140 10.897993 4.1489780 1.6205013e-06 -2.1570565 -2.7677498 -2.1647205 -0.60034647 1.7311321 1.2675661 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/home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.15/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# GROtesk MACabre and Sinister +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 15: (coul-lambda, vdw-lambda) = (1.0000, 0.8000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.8000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 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a/src/alchemtest/gmx/ABFE/ligand/dhdl_16.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_16.xvg new file mode 100644 index 0000000..6971ad5 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_16.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.16/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Getting the Right Output Means no Artefacts in Calculating Stuff +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 16: (coul-lambda, vdw-lambda) = (1.0000, 0.8500)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.8500" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to 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1.7881393e-07 -0.044228626 1.0118947 2.9478334 1.2854418 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_17.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_17.xvg new file mode 100644 index 0000000..5fcdacc --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_17.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.17/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# God Rules Over Mankind, Animals, Cosmos and Such +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 17: (coul-lambda, vdw-lambda) = (1.0000, 0.9000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.9000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 246.60512 -29.151361 4.5712686e+09 4.5712687e+09 4.5712686e+09 4.5712687e+09 4.5712687e+09 17641.289 5269.9055 1429.8726 588.12846 275.84446 133.05816 61.393152 39.915579 24.626732 13.960537 6.8042358 2.3499385 -3.3155084e-07 -0.69495616 -0.077689529 1.2618594 +5.0000 605.63458 -49.849224 9.7547963e+10 9.7547963e+10 9.7547964e+10 9.7547963e+10 9.7547963e+10 17113.586 5390.2143 1545.3651 658.09695 317.20142 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-30.339693 2.0243212e+08 2.0243217e+08 2.0243220e+08 2.0243225e+08 2.0243230e+08 13938.694 4588.5284 1343.4972 569.66963 271.32839 132.09671 61.366686 40.026824 24.781017 14.105987 6.9129677 2.4076305 0.0000000 -0.75506899 -0.19803636 1.2597713 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_18.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_18.xvg new file mode 100644 index 0000000..db63cdc --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_18.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.18/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Green Red Orange Magenta Azure Cyan Skyblue +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 18: (coul-lambda, vdw-lambda) = (1.0000, 0.9500)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 0.9500" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 -167.89523 -20.783068 1007401.7 1007359.7 1007317.7 1007275.7 1007233.8 14670.107 5551.9943 1717.4661 739.34963 356.77006 177.21203 85.335974 57.315776 37.057802 22.606873 12.567751 5.9244413 1.9240566 -4.4703484e-08 -0.27991897 1.2605486 +5.0000 103.25724 -24.071320 4402940.3 4402966.1 4402992.0 4403017.8 4403043.6 20418.324 6472.7233 1795.3142 744.43743 353.56346 174.59290 84.137130 56.666992 36.812360 22.624863 12.724721 6.1136706 2.0558582 -1.0430813e-07 -0.47288573 1.2845938 +10.0000 60.321934 3.5744684 3016443.4 3016458.5 3016473.6 3016488.7 3016503.8 15281.242 5030.4194 1416.6475 584.14529 272.94879 130.98979 60.149787 39.050288 24.106503 13.749984 6.8680588 2.6544595 0.51396368 4.7683716e-07 0.77268722 1.2958554 +15.0000 -415.97745 -24.339470 55658814. 55658707. 55658604. 55658497. 55658398. 19363.620 6244.1819 1781.4694 752.48433 361.65435 179.96368 87.134541 58.767479 38.204428 23.478664 13.189604 6.3186303 2.1113391 -1.5646219e-07 -0.44862832 1.2773622 +20.0000 55.652512 8.9176579 154428.30 154442.21 154456.12 154470.04 154483.95 6704.8909 2718.7032 948.02087 435.02806 215.97753 107.30197 50.031376 32.478354 19.903395 11.138510 5.3292907 1.8391278 0.18604637 9.8722012e-08 0.99336104 1.2619517 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2.5805807e+08 2.5805812e+08 18646.434 5972.6453 1672.3212 696.43957 331.08866 163.19093 78.244396 52.476952 33.891050 20.656545 11.475105 5.4059241 1.7545216 3.2610842e-08 -0.25394797 1.2915820 +4980.0000 345.41214 -32.474228 30222026. 30222112. 30222198. 30222285. 30222373. 24201.042 7357.6488 1984.0364 816.23333 387.51269 192.12805 93.359823 63.276421 41.453730 25.772758 14.735373 7.2589337 2.5461255 -1.7498678e-09 -0.83288930 1.2907547 +4985.0000 -170.31607 -44.579475 2.0852509e+08 2.0852505e+08 2.0852502e+08 2.0852497e+08 2.0852493e+08 24672.643 7717.8596 2142.2005 892.65653 427.19975 213.50020 104.89140 71.641635 47.407899 29.875273 17.405559 8.8145423 3.2302095 -3.6507845e-07 -1.3714015 1.2800965 +4990.0000 -114.02513 -38.371132 1.2471938e+08 1.2471936e+08 1.2471933e+08 1.2471930e+08 1.2471927e+08 29707.796 8470.8561 2213.1141 903.60527 427.85148 212.02030 103.17878 70.051031 46.012251 28.718725 16.515897 8.2100582 2.9234607 4.7683716e-07 -1.0579333 1.2601330 +4995.0000 -252.49297 -32.726982 1.0071949e+09 1.0071948e+09 1.0071947e+09 1.0071947e+09 1.0071946e+09 19509.803 6617.6112 1923.1586 812.47293 390.28150 194.59336 94.806655 64.296064 42.131410 26.190425 14.965706 7.3638783 2.5773281 6.7055225e-08 -0.82932928 1.2794091 +5000.0000 -281.73563 -28.441273 1.9039106e+10 1.9039106e+10 1.9039106e+10 1.9039106e+10 1.9039106e+10 26279.524 8033.6666 2132.7152 861.99353 402.65667 196.66936 94.151891 63.302721 41.101901 25.286755 14.267206 6.9012256 2.3528648 1.9744039e-07 -0.62716743 1.2795440 diff --git a/src/alchemtest/gmx/ABFE/ligand/dhdl_19.xvg b/src/alchemtest/gmx/ABFE/ligand/dhdl_19.xvg new file mode 100644 index 0000000..0490020 --- /dev/null +++ b/src/alchemtest/gmx/ABFE/ligand/dhdl_19.xvg @@ -0,0 +1,1048 @@ +# This file was created Sun Mar 7 23:16:13 2021 +# Created by: +# :-) GROMACS - mdrun_mpi, 2019.4 (-: +# +# Executable: /home/ri-zwu/build/gmx/2019.4/bin/mdrun_mpi +# Data prefix: /home/ri-zwu/build/gmx/2019.4 +# Working dir: /lustre/home/ri-zwu/InputFiles_ABFE_GMX2016/ligand/lambda.19/PROD +# Command line: +# mdrun_mpi -replex 1000 -deffnm prod -multidir lambda.00/PROD lambda.01/PROD lambda.02/PROD lambda.03/PROD lambda.04/PROD lambda.05/PROD lambda.06/PROD lambda.07/PROD lambda.08/PROD lambda.09/PROD lambda.10/PROD lambda.11/PROD lambda.12/PROD lambda.13/PROD lambda.14/PROD lambda.15/PROD lambda.16/PROD lambda.17/PROD lambda.18/PROD lambda.19/PROD +# mdrun_mpi is part of G R O M A C S: +# +# Good gRace! Old Maple Actually Chews Slate +# +@ title "dH/d\xl\f{} and \xD\f{}H" +@ xaxis label "Time (ps)" +@ yaxis label "dH/d\xl\f{} and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)" +@TYPE xy +@ subtitle "T = 300 (K) \xl\f{} state 19: (coul-lambda, vdw-lambda) = (1.0000, 1.0000)" +@ view 0.15, 0.15, 0.75, 0.85 +@ legend on +@ legend box on +@ legend loctype view +@ legend 0.78, 0.8 +@ legend length 2 +@ s0 legend "dH/d\xl\f{} coul-lambda = 1.0000" +@ s1 legend "dH/d\xl\f{} vdw-lambda = 1.0000" +@ s2 legend "\xD\f{}H \xl\f{} to (0.0000, 0.0000)" +@ s3 legend "\xD\f{}H \xl\f{} to (0.2500, 0.0000)" +@ s4 legend "\xD\f{}H \xl\f{} to (0.5000, 0.0000)" +@ s5 legend "\xD\f{}H \xl\f{} to (0.7500, 0.0000)" +@ s6 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0000)" +@ s7 legend "\xD\f{}H \xl\f{} to (1.0000, 0.0500)" +@ s8 legend "\xD\f{}H \xl\f{} to (1.0000, 0.1000)" +@ s9 legend "\xD\f{}H \xl\f{} to (1.0000, 0.2000)" +@ s10 legend "\xD\f{}H \xl\f{} to (1.0000, 0.3000)" +@ s11 legend "\xD\f{}H \xl\f{} to (1.0000, 0.4000)" +@ s12 legend "\xD\f{}H \xl\f{} to (1.0000, 0.5000)" +@ s13 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6000)" +@ s14 legend "\xD\f{}H \xl\f{} to (1.0000, 0.6500)" +@ s15 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7000)" +@ s16 legend "\xD\f{}H \xl\f{} to (1.0000, 0.7500)" +@ s17 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8000)" +@ s18 legend "\xD\f{}H \xl\f{} to (1.0000, 0.8500)" +@ s19 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9000)" +@ s20 legend "\xD\f{}H \xl\f{} to (1.0000, 0.9500)" +@ s21 legend "\xD\f{}H \xl\f{} to (1.0000, 1.0000)" +@ s22 legend "pV (kJ/mol)" +0.0000 67.138931 -10.313073 4119374.6 4119391.4 4119408.2 4119424.8 4119441.7 21613.501 7457.2867 2163.4099 909.40811 436.04569 218.12633 107.49238 73.693452 49.103093 31.350388 18.757454 10.111885 4.5215456 1.3194736 0.0000000 1.2644629 +5.0000 174.83763 13.864905 711493.75 711537.49 711581.18 711624.93 711668.62 13033.007 4855.9491 1498.5171 647.16836 312.97501 155.32131 74.352902 49.642658 31.804773 19.129524 10.392693 4.6997326 1.3853488 -0.052977375 0.0000000 1.2682064 +10.0000 69.135300 3.6932178 3.1819338e+08 3.1819340e+08 3.1819344e+08 3.1819345e+08 3.1819346e+08 23121.849 7388.1001 2037.9035 836.15944 393.50806 193.07227 92.783804 62.533669 40.748647 25.229214 14.425322 7.2209157 2.7973969 0.54434187 0.0000000 1.2657118 +15.0000 87.314247 -6.1578898 41059680. 41059702. 41059724. 41059746. 41059768. 23243.400 7471.1117 2087.9656 871.32803 417.30801 208.63328 102.57235 70.142862 46.551291 29.537446 17.500247 9.2810405 4.0256573 1.0941091 0.0000000 1.2887230 +20.0000 230.85669 1.5137244 9.1448096e+11 9.1448096e+11 9.1448096e+11 9.1448096e+11 9.1448096e+11 22529.040 7006.1960 1948.7244 815.47528 390.55964 194.45712 94.682896 64.236683 42.159800 26.324552 15.219899 7.7496519 3.1040093 0.67505077 0.0000000 1.2714008 +25.0000 -24.186094 2.6832824 1046161.9 1046155.8 1046149.8 1046143.7 1046137.7 15715.978 5490.3876 1667.5978 723.57759 353.41328 178.06162 87.316160 59.359959 38.996829 24.340160 14.038501 7.1038422 2.8011157 0.57494242 0.0000000 1.2879319 +30.0000 -141.57565 -9.6040001 1.6373834e+10 1.6373834e+10 1.6373834e+10 1.6373834e+10 1.6373834e+10 24249.503 7648.0585 2132.1688 893.89741 430.34980 216.32371 107.03760 73.492819 49.021138 31.312338 18.727093 10.077158 4.4852377 1.2931287 0.0000000 1.2926065 +35.0000 375.48920 12.182653 1.1454653e+09 1.1454654e+09 1.1454656e+09 1.1454656e+09 1.1454657e+09 23630.236 6930.8729 1843.5208 754.71071 355.53854 174.00159 82.788815 55.261117 35.480037 21.461868 11.802558 5.4866236 1.7655962 0.078777469 0.0000000 1.2784846 +40.0000 643.54688 9.1824322 4.6465635e+09 4.6465634e+09 4.6465634e+09 4.6465639e+09 4.6465639e+09 22220.027 6596.4124 1762.2077 722.76045 341.50189 167.86843 80.389945 53.906087 34.823465 21.251878 11.852998 5.6583319 1.9536116 0.20330162 0.0000000 1.2689271 +45.0000 22.611488 2.0533023 1.0344245e+09 1.0344245e+09 1.0344245e+09 1.0344245e+09 1.0344245e+09 21901.473 7205.8829 2025.2956 837.16014 396.09938 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0.0000000 1.2667569 +4920.0000 -60.533913 -6.1128569 1941692.3 1941677.3 1941662.2 1941647.0 1941631.9 23785.713 7974.1505 2226.5050 915.45301 432.68884 214.09616 104.42150 71.172311 47.096402 29.805065 17.616823 9.3221909 4.0346764 1.0937343 0.0000000 1.2575072 +4925.0000 -332.87006 -4.2422719 1.8984924e+08 1.8984914e+08 1.8984907e+08 1.8984898e+08 1.8984890e+08 19660.745 6393.4815 1846.9899 789.19665 384.01119 194.01177 95.993493 65.757520 43.668452 27.687322 16.358680 8.6216054 3.6886656 0.96611641 0.0000000 1.2599136 +4930.0000 -43.286163 -10.096441 3336426.1 3336415.1 3336404.3 3336393.5 3336382.7 21482.581 7384.6187 2137.7166 900.00494 432.61935 216.94754 107.13490 73.510301 49.014171 31.308204 18.735520 10.097195 4.5097054 1.3114482 0.0000000 1.2737931 +4935.0000 -37.614082 6.3320765 23396136. 23396128. 23396118. 23396109. 23396099. 22417.564 7052.9632 1938.3383 798.37802 377.12839 185.37232 88.994154 59.857990 38.865632 23.919480 13.536999 6.6476611 2.4639272 0.39692922 0.0000000 1.2951720 +4940.0000 753.28088 12.244103 4910264.6 4910452.9 4910641.2 4910829.5 4911017.8 15464.218 5305.6956 1588.5960 681.34969 328.67465 163.07089 78.233610 52.362486 33.681038 20.390912 11.206768 5.1909911 1.6473611 0.050827366 0.0000000 1.2606645 +4945.0000 129.82150 3.1217065 38271062. 38271094. 38271126. 38271160. 38271192. 29900.277 8680.2182 2235.4500 890.23219 411.60360 199.56446 95.112161 63.906605 41.545044 25.682423 14.678013 7.3584836 2.8686442 0.57470264 0.0000000 1.2631079 +4950.0000 916.48969 -4.1100388 4.6602905e+11 4.6602905e+11 4.6602905e+11 4.6602905e+11 4.6602905e+11 29366.336 8839.9301 2329.5642 940.64160 440.59537 216.64127 105.04453 71.361017 47.037170 29.620148 17.387873 9.1045401 3.8662074 1.0005240 0.0000000 1.2674561 +4955.0000 397.16406 4.6988373 2.8629965e+12 2.8629965e+12 2.8629965e+12 2.8629965e+12 2.8629965e+12 20568.179 6756.5931 1930.3118 814.03358 391.17260 194.93442 94.742726 64.124465 41.921832 26.011300 14.881517 7.4337920 2.8547503 0.53243905 0.0000000 1.2789906 +4960.0000 216.22896 6.8922596 2.1822679e+09 2.1822679e+09 2.1822682e+09 2.1822682e+09 2.1822682e+09 23848.663 7253.2939 1957.2215 801.69959 377.65453 185.25712 88.760235 59.629965 38.661549 23.748243 13.402200 6.5497197 2.4013842 0.36722919 0.0000000 1.2982583 +4965.0000 13.404947 -11.280880 1964385.4 1964388.8 1964392.1 1964395.6 1964398.9 24321.114 7987.1719 2260.8972 948.21529 455.85742 228.91928 113.26958 77.810981 51.951664 33.237848 19.930742 10.771649 4.8325813 1.4181861 0.0000000 1.2753743 +4970.0000 -279.99213 -7.2733889 2.3287682e+09 2.3287679e+09 2.3287679e+09 2.3287678e+09 2.3287678e+09 23306.581 7174.8240 1984.9380 828.60283 397.36180 198.99197 98.060076 67.166212 44.671470 28.428720 16.916518 9.0335734 3.9678286 1.1107970 0.0000000 1.2822307 +4975.0000 -30.769316 -12.812775 665324.99 665317.28 665309.58 665301.90 665294.20 18838.450 6829.8832 2085.6719 902.93861 441.51728 224.08801 111.75639 77.048895 51.635339 33.174697 19.996912 10.886131 4.9414706 1.4850963 0.0000000 1.2699056 +4980.0000 504.01309 -15.780408 2.0814489e+08 2.0814501e+08 2.0814514e+08 2.0814526e+08 2.0814539e+08 29438.187 8968.6143 2427.4531 1000.5339 476.83890 238.53410 118.05310 81.247642 54.431065 35.017925 21.184447 11.616021 5.3471783 1.6571385 0.0000000 1.2943542 +4985.0000 -135.71877 -19.960394 9.0642139e+08 9.0642138e+08 9.0642134e+08 9.0642130e+08 9.0642126e+08 29920.048 8794.3187 2371.9333 988.06085 476.20873 240.76118 120.44298 83.382866 56.235157 36.467913 22.287222 12.394582 5.8323572 1.8827416 0.0000000 1.2590575 +4990.0000 176.67171 -3.8622754 1.1837795e+11 1.1837795e+11 1.1837795e+11 1.1837795e+11 1.1837795e+11 26330.794 7907.4562 2139.6368 883.31164 420.33752 209.03246 102.18894 69.643396 46.028399 29.048495 17.080691 8.9525077 3.8008800 0.98008297 0.0000000 1.2743536 +4995.0000 252.75830 -8.4707775 1.8342160e+11 1.8342160e+11 1.8342160e+11 1.8342160e+11 1.8342160e+11 19794.894 6915.6862 2026.1069 859.07942 414.69118 208.42729 102.98961 70.639220 47.054243 30.002779 17.899975 9.5966685 4.2444493 1.2069132 0.0000000 1.2744972 +5000.0000 209.14122 -11.305473 2.4523308e+08 2.4523313e+08 2.4523319e+08 2.4523323e+08 2.4523329e+08 22891.525 7573.5002 2189.0015 926.30858 446.93635 224.75108 111.26128 76.440882 51.043582 32.663622 19.593785 10.597182 4.7612892 1.4021631 0.0000000 1.2544836 diff --git a/src/alchemtest/gmx/__init__.py b/src/alchemtest/gmx/__init__.py index 6564b12..10a3869 100644 --- a/src/alchemtest/gmx/__init__.py +++ b/src/alchemtest/gmx/__init__.py @@ -3,7 +3,8 @@ """ from .access import load_benzene -from .access import (load_benzene, load_expanded_ensemble_case_1, +from .access import (load_benzene, load_ABFE, + load_expanded_ensemble_case_1, load_expanded_ensemble_case_2, load_expanded_ensemble_case_3, load_water_particle_with_potential_energy, diff --git a/src/alchemtest/gmx/access.py b/src/alchemtest/gmx/access.py index cca292a..f371696 100644 --- a/src/alchemtest/gmx/access.py +++ b/src/alchemtest/gmx/access.py @@ -31,6 +31,30 @@ def load_benzene(): return Bunch(data=data, DESCR=fdescr) +def load_ABFE(): + """Load the Gromacs ABFE dataset. + + Returns + ------- + data : Bunch + Dictionary-like object, the interesting attributes are: + + - 'data' : the data files by alchemical leg + - 'DESCR': the full description of the dataset + + """ + + module_path = dirname(__file__) + + data = {'complex': sorted(glob(join(module_path, 'ABFE', 'complex', 'dhdl_*.xvg'))), + 'ligand': sorted(glob(join(module_path, 'ABFE', 'ligand', 'dhdl_*.xvg')))} + + with open(join(module_path, 'ABFE', 'descr.rst')) as rst_file: + fdescr = rst_file.read() + + return Bunch(data=data, + DESCR=fdescr) + def load_expanded_ensemble_case_1(): """Load the Gromacs Host CB7 Guest C3 expanded ensemble dataset, case 1 (single simulation visits all states).