openff

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Absolute solvation free energy calculations with OpenFF and OpenMM

openmm hydration solvation free-energy non-equilibrium alchemical openff

TOFF: (Topologies from Open Force Fields) is a Python package to get OpenFF, GAFF and Espaloma topologies for MD simulations.

topology molecular-dynamics drug-design gaff openff espaloma

Polymer-Oriented Library Yielding Structure Assignment, Calculation of CHARges, Interchange, and Data Elucidation

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