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27 search results found

Openff Toolkit ⭐ 286

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

Openmmtools ⭐ 214

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

Experiments with expanded ensembles to explore chemical space

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

a python package for the interfacial analysis of molecular simulations

Openff Interchange ⭐ 57

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

Openff Evaluator ⭐ 47

A physical property evaluation toolkit from the Open Forcefield Consortium.

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

Python Suite for Advanced General Ensemble Simulations

Fahbench ⭐ 27

Folding@home GPU benchmark

Ambertools Openmm Md ⭐ 24

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

Unified Free Energy Dynamics (UFED) simulations with OpenMM

Ommprotocol ⭐ 20

A command line application to launch molecular dynamics simulations with OpenMM

Transformato ⭐ 17

Set up relative free energy calculations using a common scaffold

OpenMM testbed for constant-pH methodologies.

Open3spn2 ⭐ 16

An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM

Openmm Tutorials ⭐ 15

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

Using supervised machine learning to build collective variables for accelerated sampling

Playmol is a(nother) software for building molecular models

Oeommtools ⭐ 12

Tool collection to integrate and mix OpenEye and OpenMM

Absolute solvation free energy calculations with OpenFF and OpenMM

Cg_openmm ⭐ 11

Tools to build coarse grained models and perform simulations with OpenMM

Smartsim Openmm ⭐ 7

SmartSim used to implement the DeepDriveMD workflow with OpenMM

Useful Collective Variables for OpenMM

Tools for running MD simulations in OpenMM

A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.

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