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
--
==================================================
Justin A. Lemkul, Ph.D.
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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