A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
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Updated
Apr 1, 2024 - Python
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials.
OPLS parameters for perfluoroalkanes in Foyer format. Source: Watkins and Jorgensen, J. Phys. Chem. A, 105, 2001 pp 4118-4125 http:https://dx.doi.org/10.1021/jp004071w
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