VMD-L Mailing List

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Thu Jul 13 2006 - 04:44:31 CDT

Hi guys,

Sorry it was a stupid question ... I got it:

set sel [atomselect 0 {name O and resname WAT HOH and within 5 of
resname GLU ARG}]
set resids [$sel get resid]
set waters [atomselect 0 "resid $resids"]

This does it well!!

sorry
vlad

Vlad Cojocaru wrote:

>Dear vmd users,
>
>A short question (maybe its a stupid one - but for some reason I didnt
>figure it out yet) about selection. I would like to select alll waters
>that are lets say within 5A of certain protein residues, but I would
>like to have only those waters that have each of its atoms within that
>distance. In other words, I would like to avoid getting incomplete water
>molecules under my selection. If I use "water within 5 A of protein",
>some of the waters contain only O atom or only H1 or H2....
>
>Is there a way to do that?
>
>Thanks
>vlad
>
>
> 

-- 
Dr. Vlad Cojocaru
EML Research gGmbH
Molecular and Cellular Modeling Group
Schloss-Wolfsbrunnenweg 33
69118 Heidelberg, Germany
Phone: +49-6221-533266
Fax: +49-6221-533298
e-mail: Vlad.Cojocaru_at_eml-r.villa-bosch.de
http://projects.villa-bosch.de/mcm/people/cojocaru/