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OpenMM is a toolkit for molecular simulation using high performance GPU code.
Landing page for OpenMM
An application for configuring and running simulations with OpenMM
PDBFixer fixes problems in PDB files
OpenMM plugin to define forces with neural networks
AMBER-FB15 force field parameters, conversion scripts and validation
Deep-learning models for Drug Discovery and Quantum Chemistry
Neural Message Passing for Computer Vision
A deep generative model of 3D volumetric shapes
A tensorflow implementation of "Deep Convolutional Generative Adversarial Networks"
For the MD simulation of liquid-crystalline DPPC bilayers.
Statistical models for biomolecular dynamics
SCISSORS Calculates Interpolated Shape Signatures over Rapid Overlay of Chemical Structures (ROCS) Space
Theano-based Deep Learning library (convnets, recurrent neural networks, and more).
Virtual screening and cheminformatics utilities
Files for running MD simulations with TIP3P-FB and TIP4P-FB water models.
MSMExplorer is a visualization system for markov state models for protein folding networks
A Machine Learning library based on Theano
Kinetically Discriminatory Metric Learning -- a plugin for MSMBuilder
Fast SSE2/SSE3-based code for structural RMSD computation
Parallel Assignments for MSMBuilder