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Search results for forcefield parameterization
forcefield-parameterization
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11 search results found
Openff Toolkit
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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
Espaloma
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181
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Timemachine
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134
Differentiate all the things!
Openff Fragmenter
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42
Fragment molecules for quantum mechanics torsion scans
Paramol
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19
A Package for Parametrization of Molecular Mechanics Force Fields
Cmiles
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17
Generate canonical molecule identifiers for quantum chemistry database
Torsionfit
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15
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
Peleffy
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12
The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
Namd Md
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8
Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of the most reliable MD for a general solution protein-ligand simulation.
Auto Fox
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5
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
Ezff
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5
Python-based library for easy force-field fitting
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