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nlesc-nano
auto-fox

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

810 12 8
martimunicoy
peleffy

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

555 12 9
openforcefield
openff-toolkit

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

291 392 103
openforcefield
acellera-openff-toolkit

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

241 392 103
martimunicoy
offpele

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

171 12 9
openforcefield
neoralab-openff-toolkit

OpenFF toolkit distribution maintained by Neoralab

132 392 103