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.pa...@utoronto.ca" <nishap.pa...@utoronto.ca> To: gmx-users@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 --gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use thewww interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
