You should change the charge group number. Every charge group include several, like 3-4, atoms. Actually, the definition of charge group is not significant if you use PME for the coulomb interaction.
nahren manuel wrote: > Dear Gromacs Users, > > I am using plain cutoff for my 12-mer protein. > The grompp reports ARG to have a big charge group. this was also highlighted > in the following mail > http://www.mail-archive.com/gmx-users@gromacs.org/msg32098.html > > I was just think if changing the charges on these atoms would help, > from > 13 CT2 1 ARG CD 4 0.2 12.011 ; qtot 1.2 > 14 HA 1 ARG HD1 4 0.09 1.008 ; qtot 1.29 > 15 HA 1 ARG HD2 4 0.09 1.008 ; qtot 1.38 > 16 NC2 1 ARG NE 4 -0.7 14.007 ; qtot 0.68 > 17 HC 1 ARG HE 4 0.44 1.008 ; qtot 1.12 > 18 C 1 ARG CZ 4 0.64 12.011 ; qtot 1.76 > 19 NC2 1 ARG NH1 4 -0.8 14.007 ; qtot 0.96 > 20 HC 1 ARG HH11 4 0.46 1.008 ; qtot 1.42 > 21 HC 1 ARG HH12 4 0.46 1.008 ; qtot 1.88 > 22 NC2 1 ARG NH2 4 -0.8 14.007 ; qtot 1.08 > 23 HC 1 ARG HH21 4 0.46 1.008 ; qtot 1.54 > 24 HC 1 ARG HH22 4 0.46 1.008 ; qtot 2 > > > > to > > > > > > > > > > > CD 0.18 > HD1 0.06 > HD2 0.06 > NE -0.7 > HE 0.4 > CZ 0.6 > NH1 -0.8 > HH11 0.5 > HH12 0.5 > NH2 -0.8 > HH21 0.5 > HH22 0.5 > > The above transformation of charges seems reasonable. > > Would like to know if this is okay... > > > Best, > nahren > > > > > > > -- 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
