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

[mu xiaojia]

Dear gmx users,

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

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;

nameN;
nameH;

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.

Jia
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120425/87d7ac37/attachment.html>