An open-source, transparent, and lightweight Python software package capable of fitting dihedrals with QM calculations for existing forces fields. This software fits the Optimized Potentials for Liquid Simulations (OPLS) style dihedrals, then also analytically converts them to the periodic dihedral and Ryckaert-Bellemans (RB) torsion.
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Summary
An open-source, transparent, and lightweight Python software package capable of fitting dihedrals with QM calculations for existing forces fields. This software fits the Optimized Potentials for Liquid Simulations (OPLS) style dihedrals, then also analytically converts them to the periodic dihedral and Ryckaert-Bellemans (RB) torsion.
Last Updated
Feb 15, 2026 at 18:36
License
MIT
GitHub Repository
https://github.com/GOMC-WSU/MoSDeF-dihedral-fitDocumentation
https://github.com/GOMC-WSU/MoSDeF-dihedral-fit