openmm-opes

An OpenMM implementation of On-the-fly Probability Enhanced Sampling (OPES) and OPES-explore.

Installation

pip install openmm-opes

Usage

from openmm_opes import OPES

sampler = OPES(system, variables, temperature, barrier, frequency=500,
               varianceFrequency=50)
sampler.step(simulation, 1_000_000)
fes = sampler.getFreeEnergy()

Full documentation: https://craabreu.github.io/openmm-opes

Origin

This library packages and hardens the prototype implementation developed in craabreu/opes-simulations, porting its OPES/OnlineKDE classes into a tested, documented package.

References

• Invernizzi & Parrinello, J. Phys. Chem. Lett. 2020, doi:10.1021/acs.jpclett.0c00497
• Invernizzi & Parrinello, J. Chem. Theory Comput. 2022, doi:10.1021/acs.jctc.2c00152

License

MIT