[gmx-users] How to choose two atoms at the same time, using g_select selection.dat

mu xiaojia muxiaojia2010 at gmail.com
Thu Apr 26 03:19:22 CEST 2012

Dear gmx users,

I may have a silly question, how to make a group of two atoms from the same

e.g, I want to make an "HN" group of both H and N from my 2nd residue,

I know for single one, commands in *.dat file is like:

nameN = resnr 2 and name N;
nameH = resnr 2 and name H;


I guess "merge" or "plus" might be helpful,I think it should be done
something like: "nameN_H = resnr 2 and name N ?? resnr 2 and name H", so it
is an intramolecular combination between N and H; it shouldn't be done
afterwards, otherwise it would be an intermolecular combination.

Thanks very much! g_select is really powerful, and hopefully there would be
more examples.

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