Binding of the free energy of ligand-protein complexes

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1

GROMACS version: 2018.1
GROMACS modification: No
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Is it possible to conduct the molecular mechanic-Poisson-Boltzmann surface area (MM-PBSA) method in order to calculate the binding free energy of a ligand with a protein with the version 2018.1 of the GROMACS package and the CHARMM36 force field?
Thanks in advance for any responses.

2

Hi,
You can have a look at this third part tool:

\Alessandra

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3

Hi @konstantina, You can also use this tool https://github.com/Jerkwin/gmxtools/tree/master/gmx_mmpbsa. You can use this simple bash script regardless of GROMACS versions and force fields.
Cheers,
Pallav

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Thank you all for the quick responses. I will try out your suggestions