jalemkul at vt.edu
Wed Sep 21 21:10:34 CEST 2016
On 9/21/16 8:43 AM, Irem Altan wrote:
> Is there a way to write out simulation results with trjconv such that the atoms are in the same order as in the input .pdb file with the same chain/atom names?
Trajectories are written in this order already. If you had chain information in
the input coordinates, they will be incorporated into the .tpr file and you can
produce a coordinate file with that information. No such information is ever
stored in a trajectory (because things like atom names, residue names, etc are
never stored there, anyway).
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
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