ljggmx at yahoo.com.sg
Fri Jul 1 09:57:50 CEST 2011
You can specify the energygrps in mdp file, grompp a new tpr file and use -rerun
option of the mdrun to get a new edr file
From: "nishap.patel at utoronto.ca" <nishap.patel at utoronto.ca>
To: gmx-users at gromacs.org
Sent: Tuesday, 7 December 2010 02:56:04
Subject: [gmx-users] Energy-groups?
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
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