GROMACS MMGBSA free energy calculation

public public 1yr ago Version: v0.1.2 0 bookmarks
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gromacs-mmgbsa-main
gromacs-mmgbsa-main
gromacs-mmgbsa-main
gromacs-mmgbsa-main
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Perform an ensemble of MD simulations of a user-specified size using GROMACS, and calculate MMGBSA free energies using AmberTools. An ensemble average is calculated and returned to the user as the final input.

The input protein (PDB) and ligand (SDF) files provided are parameterized by the 'Protein-ligand complex parameterization' subworkflow.

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Created: 1yr ago
Updated: 1yr ago
Maitainers: public
URL: https://github.com/iwc-workflows/gromacs-mmgbsa
Name: gromacs-mmgbsa-main
Version: v0.1.2
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Copyright: Public Domain
License: MIT License
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