An OpenMM toolkit with test systems, integrators, and alchemical support
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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.