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openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.pdbfixer
PDBFixer fixes problems in PDB filesopenmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)openmm-torch
OpenMM plugin to define forces with neural networksspice-dataset
A collection of QM data for training potential functionsNNPOps
High-performance operations for neural network potentialsopenmm-ml
High level API for using machine learning models in OpenMM simulationsopenmm-plumed
OpenMM plugin to interface with PLUMEDopenmm-setup
An application for configuring and running simulations with OpenMMopenmm-cookbook
The OpenMM Cookbook and Tutorialsopenmm_workshops
openmmexampleplugin
An example of how to write a plugin for OpenMMspice-models
Models trained on the SPICE datasetopenmm-xtb
OpenMM plugin to interface with XTBopenmm-tensorrt
OpenMM plugin to define forces with a TensorRT graphnutmeg
The Nutmeg machine learning modelsopenmm-org
Content of https://openmm.orgopenmm-wheels
openmm-feedstock
Smithy feedstock to run packaging experiments with conda & openmm. For released builds, check the feedstock on Conda Forge: https://github.com/conda-forge/openmm-feedstockLove Open Source and this site? Check out how you can help us