MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions
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Nov 22, 2024 - Python
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forcefield-parameterization
Here are 11 public repositories matching this topic...
Tactic MMIC translator for OpenFF/MMSchema
standards interoperability molecular-mechanics smirnoff-force-field forcefield-parameterization openforcefield mmic mmschema
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Oct 5, 2021 - Python
Graph neural network for OPLS force field parameterization
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May 9, 2024 - Python
A Package for Parametrization of Molecular Mechanics Force Fields
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Nov 13, 2022 - Python
Python-based library for easy force-field fitting
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Oct 30, 2024 - Python
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
python science chemistry quantum-mechanics molecular-mechanics forcefield forcefield-parameterization
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Feb 1, 2024 - Python
The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
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Mar 31, 2026 - Python
Fragment molecules for quantum mechanics torsion scans
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Oct 6, 2026 - Python
Differentiate all the things!
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Jan 9, 2026 - Python
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
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Apr 16, 2026 - Python
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
molecular-dynamics openmm amber force-fields molecular-mechanics forcefield chemical-environment-perception smirnoff-force-field nsf-grant-che-1738979 forcefield-parameterization open-force-field-consortium
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Oct 28, 2026 - Python
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