Molecular Mechanics Python Packages

physical-validation

Physical validation of molecular simulations

qc-iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

auto-fox

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

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

iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

nlesc-cat

A collection of tools designed for the automatic construction of chemical compounds.

gromorg

Simple Gromacs python wrapper

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

neoralab-openff-toolkit

OpenFF toolkit distribution maintained by Neoralab

q2mm

Quantum-guided molecular mechanics force field optimization

mmic

Molecular Mechanics Interoperable Components