Are there any comprehensive tutorial of calculate Binding free energy of ligand-protein using FEP?

User discussions
1

GROMACS version: gromacs 5.1.5
GROMACS modification: No

I want to perform FEP calculation of ligand-protein system , howerver i cant find any step-to-step tutorial that calcualte binding free energy using FEP method after MD by gromacs, can someone pvovide any helpful information about this topic?

Best regards!
jimzz

2

Hi jimzz,

have a look here:

or here for non-equilibrium method:

4

Hi cblau, thank you very much for your valuabel advice. That’s what I am looking for.

Best regards!