OpenMM

Repositories

• openmm

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

  simulation molecular-dynamics
  C++ 368 844 226 9 Updated Jul 9, 2021

• pdbfixer

  PDBFixer fixes problems in PDB files
  Python 52 129 52 3 Updated Jul 6, 2021

• openmm-org

  Landing page for OpenMM
  Vue 8 1 17 1 Updated Jun 30, 2021

• openmm-torch

  OpenMM plugin to define forces with neural networks
  C++ 6 60 6 0 Updated May 29, 2021

• NNPOps

  High performance implementations of operations used in Neural Network Potentials
  C++ 2 16 7 3 Updated May 27, 2021

• openmmforcefields

  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  Python 40 55 57 6 Updated May 12, 2021

• openmm-ml

  High level API for using machine learning models in OpenMM simulations
  Python 3 5 4 0 Updated Mar 18, 2021

• openmm-plumed

  OpenMM plugin to interface with PLUMED
  C++ 16 23 1 0 Updated Feb 4, 2021

• openmm-setup

  An application for configuring and running simulations with OpenMM
  HTML 4 8 4 0 Updated Dec 11, 2020

• 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-feedstock
  Shell BSD-3-Clause 2 1 0 1 Updated Aug 4, 2020

• openmm-tensorrt

  OpenMM plugin to define forces with a TensorRT graph

  neural-network molecular-dynamics molecular-simulation gpu-computing openmm-plugin
  C++ 1 3 0 1 Updated Apr 23, 2020

• openmm-tensorflow

  OpenMM plugin to define forces with neural networks
  C++ 5 22 4 0 Updated Jan 9, 2020

• openmmexampleplugin

  An example of how to write a plugin for OpenMM
  C++ 15 13 3 0 Updated Jan 9, 2020