A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine
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Contents:
- Test Systems
- Integrators
- Thermodynamic and Sampler States
- Cache
- Markov chain Monte Carlo (MCMC)
- Sampling multiple thermodynamic states
MultiStateSampler: Independent simulations at multiple thermodynamic statesReplicaExchangeSampler: Replica exchange among thermodynamic statesSAMSSampler: Self-adjusted mixture sampling- Parallel tempering
- Multistate Reporters
- Analysis of multiple thermodynamic transformations
- Miscellaneous support classes
- Alchemical factories
- Forces
- Force Factories
- Storage
- Miscellaneous Utilities
- Command-line scripts
