Ecosyste.ms: Packages

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conda-forge.org : gmx_mmpbsa

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files. It works with all GROMACS versions along with AmberTools20 or 21 and brings improvements in compatibility, versatility, analyses, and parallelization compared to existing programs. Multiple calculations can be performed with gmx_MMPBSA such as Normal binding free energies, Alanine scanning, Decomposition schemes, Entropy corrections, Stability and QM/MMGBSA

Registry - Source - JSON
purl: pkg:conda/gmx_mmpbsa
Keywords: ambertools, energy-calculations, gmx, gmx-mmgbsa, gmx-mmpbsa, gromacs, mmgbsa, mmpbsa
License: CNRI-Python-GPL-Compatible
Latest release: over 2 years ago
First release: over 2 years ago
Stars: 127 on GitHub
Forks: 46 on GitHub
See more repository details: repos.ecosyste.ms
Funding links: https://github.com/sponsors/Valdes-Tresanco-MS, https://paypal.me/msvaldes145
Last synced: 26 days ago

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