openmmtools.scripts
contains scripts that may be useful in testing your OpenMM installation is functioning correctly:
Command-line scriptsΒΆ
./test-openmm-platforms
will test the various platforms available to OpenMM to ensure that all systems in openmmtools.testsystems
give consistent potential energies.
If differences in energies in excess of ENERGY_TOLERANCE
(default: 0.06 kcal/mol) are detected, these systems will be serialized to XML for further debugging.