domain-molecular-simulation

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

Detect and characterize binding pockets from molecular simulations.

A pocket volume analyzer for use in protein modeling.

End-To-End Molecular Dynamics (MD) Engine using PyTorch

SchNetPack - Deep Neural Networks for Atomistic Systems

Differentiable, Hardware Accelerated, Molecular Dynamics

Molsystem provides a general class for handling molecular and periodic systems

MD pharmacophores and virtual screening

Force fields produced by the Open Force Field Initiative

NequIP is a code for building E(3)-equivariant interatomic potentials

An automated framework for generating optimized partial charges for molecules

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

A project (and object) for storing, manipulating, and converting molecular mechanics data.

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

🚂 Python API for Emma's Markov Model Algorithms 🚂

Experiments with expanded ensembles to explore chemical space

OpenFF NAGL

🏗️ Statistical models for biomolecular dynamics 🏗️

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

MolSysSuite