[gmx-users] Ene mapping interactions protein-membrane

X.Periole X.Periole at rug.nl
Wed Jan 25 08:46:49 CET 2006

On Tue, 24 Jan 2006 12:20:46 +0100
  andrea spitaleri <spitaleri.andrea at hsr.it> wrote:
>           Hi all,
> I need to map the energetic interactions of a system 
>protein-membrane. I see g_enemat but I need to map all 
>residues of my protein
> versus the membrane, in order to identify which residue 
>is mostly having an energetic influence on the total 
>energy behaviour.

You have to create an index which defines each residue and
the membrane separately, and define them in the mdp file
in energy_grp. Then rerun and the new ener.edr will 
all the interaction energies.


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