[gmx-users] why not coordinates from cpt file
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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