This is module is undergoing heavy development. None of the API calls are final. This software is provided without any guarantees of correctness, you will likely encounter bugs.
If you are interested in this code, please wait for the official release to use it. In the mean time, to stay informed of development progress you are encouraged to:
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.
integrators that support nonequilibrium switching for free energy calculations or nonequilibrium candidate Monte Carlo (NCMC)
an extensible Markov chain Monte Carlo framework for mixing Monte Carlo and molecular dynamics-based methods
factories for generating alchemically-modified systems for absolute and relative free energy calculations
a suite of test systems for benchmarking, validation, and debugging
- Test Systems
- Thermodynamic and Sampler States
- Markov chain Monte Carlo (MCMC)
- Sampling multiple thermodynamic states
MultiStateSampler: Independent simulations at multiple thermodynamic states
ReplicaExchangeSampler: Replica exchange among thermodynamic states
SAMSSampler: Self-adjusted mixture sampling
- Parallel tempering
- Multistate Reporters
- Analysis of multiple thermodynamic transformations
- Miscellaneous support classes
- Alchemical factories
- Force Factories
- Miscellaneous Utilities
- Command-line scripts