PyRank

Forcefield Python Packages

Python packages with the GitHub topic forcefield. 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
LouieSlocombe
forcefill

Fills the gaps in your force field.

460 1 0
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
Awallace3
hrcl-jobs

Use main thread to communicate with SQL database and run passed functions on worker threads.

301 1 1
cabb99
open3spn2

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

159 19 10
RNA-FRETools
fretlabel

Nucleic acid fluorescence labeling for all-atom MD simulations

150 5 2
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