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

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