Repositories list

• openmm

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

  molecular-dynamicssimulation

  C++

  •533•1.5k•477•15•Updated Jan 14, 2025Jan 14, 2025

• pdbfixer

  Public
  PDBFixer fixes problems in PDB files

  Python

  •

  Other

  •116•506•45•2•Updated Jan 6, 2025Jan 6, 2025

• openmmforcefields

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

  Python

  •

  Other

  •81•270•98•1•Updated Jan 6, 2025Jan 6, 2025

• openmm-xtb

  Public
  OpenMM plugin to interface with XTB

  C++

  •

  MIT License

  •2•13•1•1•Updated Nov 14, 2024Nov 14, 2024

• openmm-plumed

  Public
  OpenMM plugin to interface with PLUMED

  C++

  •23•60•16•3•Updated Nov 14, 2024Nov 14, 2024

• openmm-torch

  Public
  OpenMM plugin to define forces with neural networks

  C++

  •25•189•28•2•Updated Nov 12, 2024Nov 12, 2024

• openmm-setup

  Public
  An application for configuring and running simulations with OpenMM

  HTML

  •

  Other

  •13•62•4•0•Updated Nov 11, 2024Nov 11, 2024

• openmm-org

  Public
  Content of https://openmm.org

  Vue

  •

  Other

  •12•4•14•2•Updated Oct 23, 2024Oct 23, 2024

• openmm_workshops

  Public
  Jupyter Notebook

  •9•33•4•0•Updated Sep 5, 2024Sep 5, 2024

• spice-dataset

  Public
  A collection of QM data for training potential functions

  Python

  •

  MIT License

  •9•159•17•2•Updated Aug 19, 2024Aug 19, 2024

• openmm-ml

  Public
  High level API for using machine learning models in OpenMM simulations

  Python

  •

  Other

  •26•86•20•5•Updated Aug 6, 2024Aug 6, 2024

• openmm-wheels

  Public
  Shell

  •

  BSD 3-Clause "New" or "Revised" License

  •2•3•3•1•Updated Jul 11, 2024Jul 11, 2024

• NNPOps

  Public
  High-performance operations for neural network potentials

  machine-learninggpucuda+ 2molecular-dynamicsmolecular-modeling

  C++

  •

  Other

  •18•88•22•4•Updated Jul 10, 2024Jul 10, 2024

• nutmeg

  Public
  The Nutmeg machine learning models

  Python

  •

  MIT License

  •2•5•0•0•Updated Jul 2, 2024Jul 2, 2024

• openmmexampleplugin

  Public
  An example of how to write a plugin for OpenMM

  C++

  •22•31•9•0•Updated Jan 25, 2024Jan 25, 2024

• openmm-cookbook

  Public
  The OpenMM Cookbook and Tutorials

  Jupyter Notebook

  •10•39•12•3•Updated Jan 12, 2024Jan 12, 2024

• spice-models

  Public
  Models trained on the SPICE dataset

  Python

  •

  MIT License

  •0•10•5•1•Updated Sep 23, 2022Sep 23, 2022

• openmm-feedstock

  Public
  Smithy feedstock to run packaging experiments with conda & openmm. For released builds, check the feedstock on Conda Forge: https://github.com/conda-forge/openmm-feedstock

  Shell

  •

  BSD 3-Clause "New" or "Revised" License

  •2•1•0•1•Updated Aug 4, 2020Aug 4, 2020

• openmm-tensorrt

  Public
  OpenMM plugin to define forces with a TensorRT graph

  neural-networkmolecular-dynamicsmolecular-simulation+ 2gpu-computingopenmm-plugin

  C++

  •2•6•0•1•Updated Apr 23, 2020Apr 23, 2020

• openmm-tensorflow

  Public
  OpenMM plugin to define forces with neural networks

  C++

  •6•31•8•0•Updated Jan 9, 2020Jan 9, 2020