[gmx-users] why not coordinates from cpt file

Justin Lemkul jalemkul at vt.edu
Wed Mar 12 03:49:00 CET 2014

On 3/11/14, 10:36 PM, gromacs query wrote:
> Hi all
> I have very simple query. While continuing simulations why we need to use
> *.gro (-c) with grompp as *.cpt (-t) has all the information (as checked
> with gmxcheck)?
> cpt file should suffice all the purposes. I tried using grompp providing -t
> *.cpt file but without -c *.gro file, it does not work.

The .cpt file has all the necessary information related to coordinates, 
velocities, etc, but grompp still needs a source of atom and residue names, 
which it gets from the coordinate file.



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


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