Hello, I am using g_enemat to calculate the energy matrix from the energy file(edr file) and I am supplying Protein as a group in -groups option. The command I am supplied is as follows:
g_enemat -f file.edr -groups groups.dat -emat emat.xpm -etot energy.xvg -temp 328 -nocoul -nolj -nomean but I am getting the following error Read 1 groups group 0WARNING! could not find group (null):Protein-Protein (0,0)in energy file As written in the manual: "Energy groups with names like ’Coul-SR:Protein-SOL’ and ’LJ:Protein-SOL’ are expected in the energy file" But I am not clear how to get these terms in energy file..... The energy file I am supplying is from a 100 ns md simulation. -- ----------------------- Regards, Bipin Singh -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
