Dear All, I had enquired earlier about the steps for changing combination rules in GROMOS ff. As I understood from your answers, if I am to take combination rule 3, I can put sigma and epsilon for my atomtypes under the C6 and C12 columns in ffnonbonded.itp and these numbers will be interpreted as sigma and epsilon when I specify the combination number. Also, I don't need to add anything in the non-bonded params section as the interactions will be automatically calculated. I have specified the 'gen-pairs'=yes in the defaults section for this purpose. But when I try to minimise the system I get the message:
Too many warnings (2862), g_grompp terminated. If you are sure all warnings are harmless, use the -maxwarn option. WARNING 2862 [file ffnonbonded_modified.itp, line 2927]: Too few parameters on line (source file /builddir/build/BUILD/gromacs-4.5.7/src/kernel/toppush.c, line 820) I had taken the exact same system and files with combination rule 1 and the simulation ran smoothly. What could be the problem? Is there anything I have missed out ?Should I use the maxwarn option? Your help will be highly appreciated. Thanking you, Yours sincerely, Apramita Chand -- 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.
