/tools/openmmtools
openmmtools
choderalab/openmmtools
summary
OpenMMTools is a Python library that enhances the OpenMM molecular simulation engine by providing tools for various molecular dynamics tasks, including free energy calculations and Markov chain Monte Carlo methods. It is designed to facilitate the development of comprehensive molecular simulation packages.
description
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
topics
openmmmolecular-dynamicsalchemical-free-energy-calculationsintegratorsfree-energy-calculationsmolecular-simulationspythonmcmcmarkov-chain-monte-carloreplica-exchange
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