> > Hi, ALL > > I have a question about the charge defined in the topology file. > It seems to me that the charge for each atom apprears twice in > different sections of the topology files. > ------------------------------------------------------------------------------ > One is > [ atomtypes ] > ;name mass charge ptype c6 c12 > > The other is > [ atoms ] > ; id at type res nr residu name at name cg nr charge > ------------------------------------------------------------------------------ > And the charge number in [ atomtypes ] are always 0.0. > Which one is actually read by gromacs program ?
That one which is mentioned the last -- Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept. Univ. Rochester, Rochester, New York 14627-0216 THE UNITED STATES OF AMERICA -- 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
