3 results found Sort:

openforcefield
openff-toolkit openforcefield
92
318
mit
37
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
amber openmm forcefield force-fields molecular-dynamics molecular-mechanics smirnoff-force-field nsf-grant-che-1738979 forcefield-parameterization open-force-field-consortium chemical-environment-perception
Created 2017-04-01
4,933 commits to main branch, last one a day ago
choderalab
espaloma choderalab
25
211
mit
16
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
graph-learning forcefield-parameterization
Created 2020-02-10
760 commits to main branch, last one about a month ago
proteneer
timemachine proteneer
17
139
other
14
Differentiate all the things!
molecular-dynamics free-energy-calculations forcefield-parameterization
Created 2018-12-26
1,362 commits to master branch, last one 10 hours ago