[gmx-users] concatenate NAMD trajectories
jalemkul at vt.edu
Thu Aug 14 15:09:19 CEST 2014
On 8/14/14, 9:04 AM, Natal Kanaan wrote:
> Dear all,
> I'm sure this is a simple question, but I'm having problems trying to
> concatenate trajectories obtained with NAMD.
> I used this command line:
> trjcat -f one.dcd two.dcd three.dcd -settime -o total.dcd
> and it asked me about the starting time of each chunk (wich is 0ps,
> 40000ps and 80000ps, to obtain a total of 100ns trajectory). It seems all
> correct but, when I try to compute, for instance, the rmsd, it can't
> because there is no time in the new "total.dcd".
Use trjconv -t0 -timestep or catdcd instead of trjcat; it should preserve time
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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