OpenMM

OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations, or as a library you call from your own code. It provides a combination of extreme flexibility (through custom forces and integrators), openness, and high performance (especially on recent GPUs).

See the OpenMM homepage at https://simtk.org/home/openm.

Availability on Wesley

Prerequisite modules

In order to use OpenMM you must load the EPD python and Gcc modules in addition to the OpenMM module as follows:

module load EPD/7.2.2
module load gcc/4.4.7
module load openmm/6.0.1