[gmx-users] Selection of multiple residues

Bjoern Windshuegel bjorn.windshugel at uku.fi
Fri Feb 22 10:58:05 CET 2008


I assume you want to select a range of residues, not some scattered amino 
So just check from your gro-file the atom numbers of begin and end of the 
region you need and use the information to select and copy the indices from 
an existing index-file to create a new group.

Best regards,


> Hello,
> I want to select 300 residues out of my 1000 residue protein and make an
> index out of it. make_ndx does not seem to have a simple method to do this.
> These are all residues in the same chain. How does one do this ?
> Sincerely
> -Maria
> --
> Maria G.
> Technical University of Denmark
> Copenhagen

Dr. Björn Windshügel

Department of Pharmaceutical Chemistry
University of Kuopio
P.O. Box 1627
70211 Kuopio, FINLAND

Email: bjorn.windshugel at uku.fi
Phone: (+358) 17 162463
Fax:   (+358) 17 162456
Web:   www.uku.fi/farmasia/fake/modelling/index.shtml

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