[gmx-users] Energy-groups?

[Jianguo Li]

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

Cheers
Jianguo 






________________________________
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?

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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