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.

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

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

auto-fox

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

nlesc-cat

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.

iodata

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

gromorg

A python GROMACS interface for MD simulations of organic molecular crystals

mmic

Molecular Mechanics Interoperable Components

q2mm

Quantum to Molecular Mechanics (Q2MM)

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