Open Force Field Initiative
An open source, open science, and open data approach to better force fields
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Repositories
Showing 10 of 68 repositories
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- openff-interchange Public
A project (and object) for storing, manipulating, and converting molecular mechanics data.
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- openff-bespokefit Public
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
- openff-toolkit Public
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
- alchemiscale Public
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
- openff-recharge Public
An automated framework for generating optimized partial charges for molecules