Ecosyste.ms: Packages
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conda-forge.org : absolv
A framework that aims to offer a simple API for computing the change in free energy when transferring a solute from one solvent to another, or to vacuum in the case of solvation free energy calculations.
Registry
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Source
- JSON
purl: pkg:conda/absolv
Keywords: alchemical, alchemical-free-energy, free-energy, hydration, non-equilibrium, openff, openmm, solvation, transfer
License: MIT
Latest release: over 2 years ago
First release: over 2 years ago
Stars: 7 on GitHub
Forks: 2 on GitHub
See more repository details: repos.ecosyste.ms
Last synced: 20 days ago