Hi everyone, I want to calculate the average and if possible maximum non-bonded energy between different energy groups. I used gmx energy whose out put was energy vs time. I want different energy groups in X axix and energy (average and/or maximum) in Y axis. A matrix of N X N describing energy (average and/or maximum) between energy groups is also fine. (where N is number of energy group). I tried gmx enemat but it ends with following error
*Opened FOA2_lip_pull.edr as single precision energy fileWill read groupnames from inputfileRead 2 groupsgroup 0WARNING! could not find group Coul-SR:Protein-Protein (0,0)in energyfileWARNING! could not find group LJ-SR:Protein-Protein (0,0)in energy fileWARNING! could not find group Coul-SR:Protein-Non-protein (0,1)in energyfileWARNING! could not find group LJ-SR:Protein-Non-protein (0,1)in energy filegroup 1WARNING! could not find group Coul-SR:Non-protein-Non-protein(1,1)in energy fileWARNING! could not find group LJ-SR:Non-protein-Non-protein (1,1)in energyfileWill select half-matrix of energies with 0 elementsLast energy frame read 1400 time 1400.000Will build energy half-matrix of 2 groups, 0 elements, over 1401 framesSegmentation fault (core dumped)* I tried 4.6.7 version and install GROMACS in debug mode but nothing worked for me. Can anybody suggest me something. Little hint will also be helpful. Thanks a lot in advance. "A society with free knowledge is better than a society with free food" Tushar Ranjan Moharana B. Tech, NIT Warangal Ph D Student, CCMB -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
