Dear All, I was going to use g_enemat to make my life easier than splitting things up into individual files for a break down of multiple components in a trajectory (multiple protein domains and atooms, etc...I indexed before the run rather complex or long depending on your point of view).
When I use g_enemat_d with a 2 group set as a test I get the following; ----dat file 2 sans-p 3b ---- Opened traj_5.edr as double precision energy file Will read groupnames from inputfile Read 2 groups group 0WARNING! could not find group (null):sans-p-sans-p (0,0)in energy file WARNING! could not find group (null):sans-p-3b (0,1)in energy file group 1WARNING! could not find group (null):3b-3b (1,1)in energy file Will select half-matrix of energies with 6 elements Last energy frame read 200 time 4000.000 Will build energy half-matrix of 2 groups, 6 elements, over 201 frames While typing at your keyboard, suddenly... ...nothing happens. WARNING: Not Implemented Yet ---If I switch the above around to 3b then sans-p I get two extra Warning of LJ:3b-3b and Coul:3b-3b not found----------- if I use g_energy with out the double percission I get the following; -------- Opened traj_5.edr as double precision energy file Will read groupnames from inputfile Read 2 groups group 1 Will select half-matrix of energies with 6 elements Last energy frame read 200 time 4000.000 Will build energy half-matrix of 2 groups, 6 elements, over 201 frames While typing at your keyboard, suddenly... ...nothing happens. WARNING: Not Implemented Yet ---- Not implemented yet sounds pretty clear. If however g_enemat is implemented already (as I read the manual on it), then can somone please let me know how to get it to work? A note, I did look at all the groups in the file using g_energy_d and the groups it complains about above in all cases are included in the .edr file? It just cant see them? I should add, nothing gets written out either. Any help is appriciated, Sincerely, Stephan Watkins -- NEU: FreePhone 3-fach-Flat mit kostenlosem Smartphone! Jetzt informieren: http://mobile.1und1.de/?ac=OM.PW.PW003K20328T7073a -- 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