<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">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<br><br>Cheers<br>Jianguo <br><br><div><br></div><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><br><div style="font-family:arial, helvetica, sans-serif;font-size:13px"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> "nishap.patel@utoronto.ca" <nishap.patel@utoronto.ca><br><b><span style="font-weight: bold;">To:</span></b> gmx-users@gromacs.org<br><b><span style="font-weight: bold;">Sent:</span></b> Tuesday, 7 December 2010 02:56:04<br><b><span style="font-weight: bold;">Subject:</span></b> [gmx-users] Energy-groups?<br></font><br>Hello,<br><br> 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.<br><br>Thanks.<br><br>Nisha<br><br>--gmx-users mailing list <a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a> before posting!<br>Please don't post (un)subscribe requests to the list. Use thewww interface or send it to <a
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