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