[gmx-users] Energy-groups?

nishap.patel at utoronto.ca nishap.patel at utoronto.ca
Mon Dec 6 19:56:04 CET 2010


Hello,

    I want to plot the interaction potential energy between my solute  
and solvent. In my .mdp file I did not mention anything under  
energygrps,so I am thinking it calculates the energies for the whole  
system. But is there a way I can extract say for example LJ-14 term  
between my solute and solvent using the same .edr file? Or would I  
have to specify my energygrps and run the simulation again.

Thanks.

Nisha




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