[gmx-users] extracting coordinates from traj.xtc

[Justin Lemkul]

On 12/1/15 2:04 AM, mah maz wrote:
> Dear all,
> I have some problems extracting data from traj.xtc. The command " g_traj -s
> -ox" doesn't give reasonable coordinates. I tried "trjconv" but again

Why aren't they reasonable?  That also couldn't have been your command, which 
requires at least a file passed to -f to extract coordinates. Simply dumping all 
coordinates as a function of time leads to typically useless files that have 3N 
values per time step.

Note that g_traj will output coordinates, while trjconv will write an actual 
coordinate file.  Both have very different usage.

-Justin

> couldn't get any results.  Note that I have nstxtcout = 1 and xtc_grps =
> water in my .mdp file.
> Any help is appreciated.
> Thank you!
>

-- 
==================================================

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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
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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