On Thu, Apr 11, 2013 at 5:09 AM, fantasticqhl <fantastic...@gmail.com>wrote:
> Dear GMX users, > > Just a simple question, are the Coulomb interactions calculated using > charges from ffnonbonded.itp or aminoacid.rtp? > > Normally, they are the same. However, if I modify some charges for some > atoms (for example CB) of some residues in the aminoacid.rtp, > but do not modify in ffnonbonded.itp because some other residues would > still used the old charges, how will gromacs treat the calculations? > Right now I know the best option is introducing new atom types. Thanks > very much! > > Charges from ffnonbonded.itp are never read. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- 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
