A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine
Navigation
Contents:
- Test Systems
- Integrators
- Thermodynamic and Sampler States
- Cache
- Markov chain Monte Carlo (MCMC)
- Sampling from multiple alchemical (or other thermodynamic) states
- Alchemical factories
- Forces
- Force Factories
- Storage
- Miscellaneous Utilities
- Command-line scripts
