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Valdes-Tresanco-MS / 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.
https://valdes-tresanco-ms.github.io/gmx_MMPBSA/
GNU General Public License v3.0
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[ENH]:peptide #397

Closed CPU-HORDB closed 1 year ago

CPU-HORDB commented 1 year ago

In which tool?

None

New Feature

When the ligand of membrane protein is peptide instead of small molecule, how can I calculate it with gmx_MMPBSA? If it can be realized, please let me know.

Description

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Relevance

None

Difficulty to implement

None

marioernestovaldes commented 1 year ago

Same procedure as with a small molecule... Define the receptor and ligand (in this case the peptide) groups and calculate the energy using gmx_MMPBSA