Forcefield Python Packages

openff-toolkit

openff-toolkit

auto-fox

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

hrcl-jobs

Runs python functions on worker threads with main thread communicating with sql/postgresql db

acellera-openff-toolkit

openff-toolkit

open3spn2

An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM

fretlabel

PyMOL plugin to interactively label nucleic acids with fluorophores in silico

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