[gmx-users] g_enemat

Mark Abraham Mark.Abraham at anu.edu.au
Tue Feb 26 07:20:56 CET 2008

msvijayabaskar at aol.in wrote:
> Hello All,
> I am trying to find interaction energy between 10 groups in a protein of 
> 298 amino acids from a simulation run of 100ps.
> So I am expecting a 10x10 interaction energy matrix.
> I read the manual and found that g_enemat can generate this energy matrix.
> I defined the groups in the index (.ndx) file and rerun the simulation.
> Using the .edr in g_enemat and defining the proper groups in groups.dat 

If your groups are not producing the results you expect, it would be 
productive to assume your groups are not "proper" and to let us know 
what they were.


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