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15 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

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

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.

Unified Free Energy Dynamics (UFED) simulations with OpenMM

Ommprotocol ⭐ 20

A command line application to launch molecular dynamics simulations with OpenMM

Openmm Tutorials ⭐ 15

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

Playmol is a(nother) software for building molecular models

Smartsim Openmm ⭐ 7

SmartSim used to implement the DeepDriveMD workflow with OpenMM

Useful Collective Variables for OpenMM

Tools for running MD simulations in OpenMM

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