[gmx-users] Charges for calculation of Coulomb interaction

Justin Lemkul jalemkul at vt.edu
Thu Apr 11 12:42:13 CEST 2013

On Thu, Apr 11, 2013 at 5:09 AM, fantasticqhl <fantasticqhl at 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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540)


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