Projects in Awesome Lists tagged with forcefield-parameterization

A curated list of projects in awesome lists tagged with forcefield-parameterization .

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https://github.com/openforcefield/cmiles

Generate canonical molecule identifiers for quantum chemistry database

cheminformatics database forcefield forcefield-parameterization quantum-chemistry

Last synced: 18 Feb 2026

https://github.com/choderalab/torsionfit

Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.

bayesian-inference force-field forcefield forcefield-parameterization nsf-grant-che-1738979 torsions uncertainty-quantification

Last synced: 04 Feb 2026

https://github.com/martimunicoy/peleffy

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

forcefield-parameterization openforcefield opls pele python

Last synced: 18 Jan 2026

https://github.com/nlesc-nano/auto-fox

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

chemistry forcefield forcefield-parameterization molecular-mechanics python quantum-mechanics science

Last synced: 19 Apr 2025

https://github.com/caltechmsc/dreid-forge

A high-performance, pure Rust library for automated DREIDING force field parameterization. It orchestrates structure repair, topology perception, and partial atomic charge calculation to produce simulation-ready inputs for both biological macromolecules and arbitrary chemical systems.

biochemistry biology cheminformatics chemistry dna dreiding forcefield forcefield-parameterization molecular-dynamics molecule nucleic-acids partial-charges protien qeq rna rust