A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
openmmtools is a Python library layer that sits on top of OpenMM 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, VVVR, and other splittings
- nonequilibrium integrators for free energy calculations or nonequilibrium candidate Monte Carlo (NCMC)
- an extensible Markov chain Monte Carlo (MCMC) framework for molecular simulations
- enhanced sampling methods, including replica-exchange (REMD) and self-adjusted mixture sampling (SAMS)
- factories for generating alchemically-modified systems for absolute and relative free energy calculations
- a suite of test systems for benchmarking, validation, and debugging
- user-friendly storage interface layer to remove requirement that user know how to store all their data-types on disk
See the documentation at ReadTheDocs.
OpenMMTools is distributed under the MIT License.