[gmx-users] Selecting certain types of atoms from trajectory file with C++ code
jalemkul at vt.edu
Thu Sep 19 13:52:06 CEST 2013
On 9/19/13 12:33 AM, Zhikun wrote:
> Dear users,
> Recently I have been trying to use "xdrfile" libray to read trajectory
> ".trr" file in my own C++ code. Now I can just read the coordinates of all
> atoms at each time frame. But I don't know how to select certain types of
> atoms from the trajectory file. Although the graomcs tool "make_ndx" can do
> this, but i need to do it with C++ codes for the purpose of further
> analysis. Does someone have any experience about this? Your reply would be
> greatly appreciated.
Atom names, types, etc are not stored in trajectories at all. They are in
topologies (.top/.tpr) so you need to get the information from those file types.
Justin A. Lemkul, Ph.D.
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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