forcefield-parameterization topic

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

openforcefield

Differentiate all the things!

proteneer

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

choderalab

A Package for Parametrization of Molecular Mechanics Force Fields

JMorado

Generate canonical molecule identifiers for quantum chemistry database

openforcefield

Fragment molecules for quantum mechanics torsion scans

openforcefield

Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.

choderalab