QM/MM simulations with PBC in triclinic box

[ru80john]

Hello,

I'm a new user of LICHEM.

I study organic solid-liquid interface systems and aim to use this software to integrate Gaussian and Tinker for QM/MM single-point energy calculations and optimization. Additionally, I intend to employ PBC (Periodic Boundary Conditions) as a simulation setting.

However, one of my systems is a triclinic box system and I noticed that the box_size setting only supports the orthogonal box.
I've checked the source code called Tinker.cpp and the box angle settings are in the file.

  if (PBCon)
  {
    //PBC defined twice for safety
    outFile << "a-axis " << LICHEMFormFloat(Lx,12) << '\n';
    outFile << "b-axis " << LICHEMFormFloat(Ly,12) << '\n';
    outFile << "c-axis " << LICHEMFormFloat(Lz,12) << '\n';
    outFile << "alpha 90.0" << '\n';
    outFile << "beta 90.0" << '\n';
    outFile << "gamma 90.0" << '\n';
  }

If I adjust the box angle settings to my desired values, will the software encounter any issues?
Additionally, if I want to simulate a triclinic system, are there any other settings in the source code that need to be modified?

Any help would be greatly appreciated.

Thank you very much!

John