[gmx-users] how to calculate protein-ligand interaction energy?

Sepide Mofidifar s.mofidifar at gmail.com
Wed Feb 21 11:58:21 CET 2018

Dear Gromacs Users,
I want to calculate protein-ligand interaction energy. as far as I figured
out Its summation of these six options in gmx-energy:
LJ-14: Ligand-Ligand
Coul-14: Ligand-Ligand
Coul-SR: Ligand-rest
LJ-SR: Ligand-rest
Coul-LR: Ligand-rest
LJ-LR: Ligand-rest

I doubt about My calculation. Therefore, it would be helpful if you please
explain in a bit more detail about calculation of interaction energy, If my
calculation method is wrong?

Sepideh Mofidifar

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