Architecture

Overview

The basic concepts of TMol's architecture are:

• The PoseStack - This is a collection of Poses (structures) that are the focus of the work that tmol will be performing.
• The ScoreFunction - A function that will evaluate a PoseStack with one or more ScoreTerms.
• The Minimizer - A gradient-descent algorithm that modifies degrees-of-freedom of a PoseStack to minimize the value of a ScoreFunction.