Pinned Repositories
NNPOps
High-performance operations for neural network potentials
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
openmm-ml
High level API for using machine learning models in OpenMM simulations
openmm-plumed
OpenMM plugin to interface with PLUMED
openmm-setup
An application for configuring and running simulations with OpenMM
openmm-tensorflow
OpenMM plugin to define forces with neural networks
openmm-torch
OpenMM plugin to define forces with neural networks
openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
pdbfixer
PDBFixer fixes problems in PDB files
spice-dataset
A collection of QM data for training potential functions
openmm's Repositories
openmm/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
openmm/pdbfixer
PDBFixer fixes problems in PDB files
openmm/openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
openmm/openmm-torch
OpenMM plugin to define forces with neural networks
openmm/spice-dataset
A collection of QM data for training potential functions
openmm/openmm-ml
High level API for using machine learning models in OpenMM simulations
openmm/NNPOps
High-performance operations for neural network potentials
openmm/openmm-plumed
OpenMM plugin to interface with PLUMED
openmm/openmm-setup
An application for configuring and running simulations with OpenMM
openmm/openmm-cookbook
The OpenMM Cookbook and Tutorials
openmm/openmm_workshops
openmm/openmm-tensorflow
OpenMM plugin to define forces with neural networks
openmm/openmmexampleplugin
An example of how to write a plugin for OpenMM
openmm/openmm-xtb
OpenMM plugin to interface with XTB
openmm/spice-models
Models trained on the SPICE dataset
openmm/openmm-tensorrt
OpenMM plugin to define forces with a TensorRT graph
openmm/nutmeg
The Nutmeg machine learning models
openmm/openmm-org
Content of https://openmm.org
openmm/openmm-wheels
openmm/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