openmmtools
Molecular simulator
A toolkit providing tools and methods for simulating molecular systems using the OpenMM engine
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
255 stars
37 watching
80 forks
Language: Python
last commit: 2 months ago
Linked from 1 awesome list
alchemical-free-energy-calculationsfree-energy-calculationsintegratorsmarkov-chain-monte-carlomcmcmolecular-dynamicsmolecular-simulationsopenmmpythonreplica-exchange
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