openmm

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

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

Experiments with expanded ensembles to explore chemical space

Python Suite for Advanced General Ensemble Simulations

a python package for the interfacial analysis of molecular simulations

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

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

This repository provides scripts for running NPT MD simulations using OpenMM, specifically designed for use on the PHX cluster.

A physical property evaluation toolkit from the Open Forcefield Consortium.

Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM

Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.

A command line application to launch molecular dynamics simulations with OpenMM

Unified Free Energy Dynamics (UFED) simulations with OpenMM

Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another notebook to finish the simulaiton on Colab was attached as well.

Simulation-Enabled Estimation of Kinetic Rates - Version 2

Folding@home GPU benchmark

Absolute solvation free energy calculations with OpenFF and OpenMM

Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks