[gmx-users] energy groups definition

[gozde ergin]

Hi all,

I am simulating the organic-water system by using umbrella sampling method.
I would like to extract the solute-solvent and solvent-solvent interactions
information from energy file. In order to do that I need to define energy
groups in .mdp file. My solute is one water molecule and solvent is mixed
of water+organic molecules. According to the manual I need to write name of
the energy groups but if I write SOL LIG it will give me the organic and
water interactions however I want a water and organic+water interactions.

Is there any way to define the energy groups according to the their atom
numbers in .gro file?
Or do you have any idea how can I define energy groups when solute is water
and solvent is water+organic?

bests