[gmx-users] Atomic charges

Justin Lemkul jalemkul at vt.edu
Wed Sep 16 13:49:13 CEST 2015

On 9/16/15 12:27 AM, Pallavi Banerjee wrote:
> Hello users,
> I have this confusion regarding the atomic charges that gromacs sees. I
> have defined my residues in aminoacids.rtp file with my own charges, but
> the atom types for the same in the ffnonbonded.itp have different charges
> on them. Which of the two charges would Gromacs pick?

The .rtp is always used.  The charges listed in ffnonbonded.itp do nothing; they 
are a relic of an ancient format or desire to implement something else.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


More information about the gromacs.org_gmx-users mailing list