[gmx-users] force field for prodrg server

Mahboobeh Eslami mahboobeh.eslami at yahoo.com
Wed Dec 4 18:54:20 CET 2013

dear Justin
thanks for reply
I don't find tutorial for ATB and I don't know that which files are used for itp and gro files from ATB result, Moreover in gromacs site is mentioned  that PRODRG is used  for GROMOS96 force field, 43A1. can I use ATB for 43A1 force field?

On Wednesday, December 4, 2013 7:07 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

On 12/4/13 10:24 AM, Mahboobeh Eslami wrote:
> hi dear Justin
> You've written the following context in your tutorial:
> Force field (GROMOS96.1/GROMOS87): "GROMOS96.1" refers to the first version of the GROMOS96 force field, 43A1.  "GROMOS87" refers to the (outdated!) GROMOS87 force field.  Choose "GROMOS96.1" to get 43A1 parameters for our ligand
> but I don't see the option for Select the force field in PRODRG server

PRODRG is now hosted by a company, so I don't know what sorts of changes they 
have introduced.  There is no more force field selection, so it's a black box, I 
suppose.  Given that you probably have to re-write the topology anyway, it 
probably doesn't matter much except for a few atom types that may be different 
between the force fields.

ATB is probably a better option; I think its output is generally much more 
reliable than PRODRG.  I'll probably revise the tutorial at some point, but the 
use of PRODRG to get a flawed topology is a good teaching tool.



Justin A. Lemkul, Ph.D.
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