[gmx-users] charge groups

Negar Parvizi negar.parvizi at yahoo.com
Tue Jun 10 06:58:10 CEST 2014

Dear Dr.Lemkul,

Thank you very much for your reply. It was very helpful to me.
I checked the force field .rtp files. Here I have two questions:
1-Checking the .rtp files of gromos force field, I saw that always  one hydrogen of NH2 and also the OH group of COOH were not included in the 
charge groups. 
On the other hand, in your paper ( Practice Consideration for building 
GROMOS-Compatiple Small-Molecule Topologies) I noticed that you have 
replaced these NH2 and COOH groups with NHCH3 and COCH3. I did not 
understand this. Would you please explain why you did that ?
Should we do the same modifications  for all NH2 and COOH groups, either when 
these groups belong to an aminoacid or any other molecule? 
2- Is there any straightforward strategy for specifying charge groups of 
a ligand? If so, could you please introduce me a reference for that?
As always, your response would be greatly appreciated.

On Sunday, June 8, 2014 11:41 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

On 6/8/14, 2:34 PM, Negar Parvizi wrote:
> Dear Gromacs Users,
> Does anyone know, where can i find information about "Gromos96 building blocks for suitable chargegroupings"?

Look in the force field .rtp files.



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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
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