VMD-L Mailing List

From: Monika Madhavi (monikamadhavi_at_gmail.com)
Date: Sat Mar 07 2015 - 01:19:45 CST

Dear all,

>From a large water box, I want to select a particular set of water
molecules and out of those molecules I want to select one molecule. I tried
this tcl code to get this task done.

set sel1 [atomselect top all]
set sel2 [atomselect top "x>1"]
set atomlist [$sel2 list]
set atomind [atomselect top "index [lindex $atomlist 0]"]
set molecule [$atomid get resid]

from this code I expected that I would be able to find the residue id (my
understanding is each water molecule in my box have a unique residue id so
that I can select a particular molecule by referring to this id) of the
water molecule which contains the atom selected as atomid. But when I used
this code with a water box which contains only 12 molecules, I got resid as
1370. I cannot understand what went wrong. Any help is greatly appreciated.

Regards,
Monika 

-- 
W.A.Monika Madhavi
Lecturer (Probation),
Department of Physics,
University of Colombo.