A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
openmmtools is a Python library layer that sits on top of OpenMM <http://openmm.org>_ to provide access to a variety of useful tools for building full-featured molecular simulation packages.
Features include:
- high-quality Langevin integrators, including
g-BAOAB <http://rspa.royalsocietypublishing.org/content/472/2189/20160138>,VVVR <http://pubs.acs.org/doi/abs/10.1021/jp411770f>, and other splittings - integrators that support nonequilibrium switching for free energy calculations or
nonequilibrium candidate Monte Carlo (NCMC) <http://dx.doi.org/10.1073/pnas.1106094108>_ - an extensible Markov chain Monte Carlo framework for mixing Monte Carlo and molecular dynamics-based methods
- enhanced sampling methods, including replica-exchange (REMD) and self-adjusted mixture sampling (SAMS)
- factories for generating
alchemically-modified <http://alchemistry.org>_ systems for absolute and relative free energy calculations - a suite of test systems for benchmarking, validation, and debugging
See the documentation at ReadTheDocs.
OpenMMTools is distributed under the MIT License.