OpenMM

OpenMM is a toolkit for molecular simulation using high performance GPU code.

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CHARMM and AMBER forcefields for OpenMM (with small molecule support)

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PDBFixer fixes problems in PDB files

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High-performance operations for neural network potentials

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High level API for using machine learning models in OpenMM simulations

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OpenMM plugin to interface with PLUMED

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An application for configuring and running simulations with OpenMM

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OpenMM plugin to define forces with neural networks

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OpenMM plugin to define forces with neural networks

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An example of how to write a plugin for OpenMM

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