openmmwrap

Wrapper utilities for OpenMM and OpenFF, including handy executables to:

• Prepare a system for productive MD simulations (including the parametrization of small-molecule force fields with OpenFF).
• Energy-minimize a system.
• Equilibrate a system in either the NVT or NPT ensemble, and perform a productive MD run.
• Manipulate the trajectories resulting from the equilibrations and the productive runs (including converting between trajectory formats).
• Plot information about a simulation.

In progress

• Writing documentation (with Sphinx, to be added to ReadTheDocs).
• Writing small tutorials.