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Openff Toolkit ⭐ 286

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Moltemplate ⭐ 186

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

Openff Interchange ⭐ 57

A project (and object) for storing, manipulating, and converting molecular mechanics data.

A Package for Parametrization of Molecular Mechanics Force Fields

Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.

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