[gmx-users] energy groups definition

[gozde ergin]

Ok!
I solved the problem.
Basically it is possible to write the name of two groups for energygroups
that is written in index file.

On Thu, Jun 11, 2015 at 10:28 AM, gozde ergin <gozdeeergin at gmail.com> wrote:

> 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
>