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Search results for python forcefield parameterization

forcefield-parameterization x

7 search results found

Espaloma ⭐ 181

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

Timemachine ⭐ 134

Differentiate all the things!

Openff Fragmenter ⭐ 42

Fragment molecules for quantum mechanics torsion scans

A Package for Parametrization of Molecular Mechanics Force Fields

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

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

Python-based library for easy force-field fitting

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