/tools/openff-toolkit
openff-toolkit
openforcefield/openff-toolkit
summary
The Open Forcefield Toolkit is a Python toolkit designed for the development and application of molecular mechanics force fields, specifically utilizing the SMIRNOFF format. It provides tools for creating and manipulating molecular systems, facilitating molecular simulations and dynamics.
description
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
topics
molecular-dynamicsforce-fieldsopenmmamberchemical-environment-perceptionsmirnoff-force-fieldmolecular-mechanicsnsf-grant-che-1738979open-force-field-consortiumforcefieldforcefield-parameterization
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