[gmx-users] How to choose two atoms at the same time, using g_select selection.dat
muxiaojia2010 at gmail.com
Thu Apr 26 22:30:24 CEST 2012
Thanks for the reply!
On Thu, Apr 26, 2012 at 3:28 AM, Teemu Murtola <teemu.murtola at cbr.su.se>wrote:
> On Thu, Apr 26, 2012 at 04:19, mu xiaojia <muxiaojia2010 at gmail.com> wrote:
> > e.g, I want to make an "HN" group of both H and N from my 2nd residue,
> There are multiple ways to achieve what you want with g_select.
> Probably the easiest is
> "resnr 2 and name H N",
> or if you need the atoms in a different order (changing the order of H
> and N above has no effect),
> "resnr 2 and name H N permute 2 1".
> You can also use plus or merge using the syntax "nameH plus nameN"
> (plus and merge are equivalent if you are merging selections with
> single atoms), but they are meant for more complex situations. You
> cannot assign the result of a plus/merge into a variable, which may be
> your source of confusion.
> - Teemu
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