This repository contains a suite of molecular systems that can be used for the testing of various molecular mechanics related software. The idea is that this repository will host a number classes that generate OpenMM objects for simulating the desired systems.
These classes will also contain the member functions that calculate known analytical properties of these systems, enabling the proper testing.
A script that may be useful in testing your OpenMM installation is installed:
test-openmm-platformswill test the various platforms available to OpenMM to ensure that all systems inopenmmtools.testsystemsgive consistent potential energies. If differences in energies in excess ofENERGY_TOLERANCE(default: 0.06 kcal/mol) are detected, these systems will be serialized to XML for further debugging.