[gmx-users] Selecting certain types of atoms from trajectory file with C++ code

Zhikun caizkun at gmail.com
Thu Sep 19 06:33:51 CEST 2013

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.


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