openff-toolkit
Force field development tool
A Python toolkit for developing and applying molecular mechanics force fields using direct chemical perception and statistical parameterization methods.
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
321 stars
36 watching
93 forks
Language: Python
last commit: over 1 year agoLinked from 1 awesome list
amberchemical-environment-perceptionforce-fieldsforcefieldforcefield-parameterizationmolecular-dynamicsmolecular-mechanicsnsf-grant-che-1738979open-force-field-consortiumopenmmsmirnoff-force-field
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