[gmx-users] why not coordinates from cpt file

[Justin Lemkul]

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

-- 
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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
http://mackerell.umaryland.edu/~jalemkul

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