PyRank

Forcefield Parameterization Python Packages

Python packages with the GitHub topic forcefield-parameterization. Sorted by monthly downloads, with stars and forks.
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

1K 418 108
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

570 418 108
martimunicoy
peleffy

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

511 12 9
nlesc-nano
auto-fox

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

381 12 8
martimunicoy
offpele

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

133 12 9
openforcefield
neoralab-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

65 418 108