Dear All, I want to calculate interaction energy per residue.
Below is the command i used: g_enemat -f strand.edr -groups groups.dat -emat strand_emat.xpm my groups.dat file contains these lines: 3 strand1_SER_34 strand1_THR_36 strand1_TYR_37 When i execute the above g_enemat command i get the below error message: WARNING! could not find group LJ-SR:strand1_SER_34 -strand1_THR_36 (34,36)in energy file WARNING! could not find group Coul-SR:strand1_SER_34 -strand1_TYR_37 (34,37)in energy file My strand.edr file looks like this: LJ-SR:strand1_SER_34-strand1_THR_36 Coul-SR:strand1_SER_34-strand1_TYR_37 Please can I get some suggestions on how to get around this problem. Kind Regards, Chetan ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender), Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Das Forschungszentrum oeffnet seine Tueren am Sonntag, 29. September, von 10:00 bis 17:00 Uhr: http://www.tagderneugier.de -- 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
