Hello Justin,
My question was "How to select the following atoms CG, CD1, HD1, CD2, CE3,
HE3, CZ3, HZ3, CH2, etc.. present "ONLY" in the trp residue with a single line
command with make_ndx. Indeed some of them can be also present in other
residues.
Stephane
------------------------------
Message: 4
Date: Tue, 3 Sep 2013 12:57:25 +0000
From: ABEL Stephane 175950 <stephane.a...@cea.fr>
Subject: [gmx-users] Select atoms in a residue
To: "gmx-users@gromacs.org" <gmx-users@gromacs.org>
Message-ID:
<3e39b768bb199548ab18f7289e7534af1a880...@exdag0-b0.intra.cea.fr>
Content-Type: text/plain; charset="us-ascii"
Hello all,
A Quick question below:
My peptide contains one trp, and i want to select only the atoms that form the
the indol ring. I would like a portable script for others systems that contain
also a peptide with one Trp residue. So I am not interesting to select the
corresponding atoms by their numbers in the pdb/gro files
The atom name in the indol group are aCG | aCD1 | aHD1 | aCD2 | aCE3 | aHE3 |
aCZ3 | aHZ3 | aCH2 | aHH2 | aCZ2 | aHZ2 | aCE2 | aNE1 | aHE1
Can you help me ?
Best,
Stephane
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