MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational discovery needs.
The new release contained three new python scripts based on OpenMM and also require MDTraj.
OpenMMPerformMDSimulation.py Performs a MD simulation
OpenMMPerformMinimization.py Performs an energy minimization.
OpenMMPrepareMacromolecule.py Prepares a macromolecule for simulation.
More details are on the MayaChemTools website
Updated
I’ve just heard Manish has updated the OpenMMPerformMDSimulation.py script to expose MonteCarloMembraneBarostat option to support the simulation of systems containing lipid bilayers. .
In addition, the default values have been changed to perform a simulation for a total of 4 ns (1,000,000 steps) and writing trajectory every 40 ps (10,000 steps) employing a step size of 4 fs, instead of running a simulation for a total of 40 ps (10,000 steps) and writing trajectory every 4 ps (1,000 steps.)