OpenMM#
OpenMM is a high-performance toolkit for molecular simulation. It can be used as an application, a library, or a flexible programming environment and includes extensive language bindings for Python, C, C++, and even Fortran.
On Bede, OpenMM is made available through the HECBioSim Project.
# Load the hecbiosim project
module load hecbiosim
# Load the desired version of openmm
module load openmm
module load openmm/7.4.1-python3.7
For more information see the OpenMM Documentation.