VMD-L Mailing List

From: Raul Araya (arayasecchi_at_gmail.com)
Date: Tue Feb 12 2013 - 08:59:33 CST

Dear VMD users.

I have a dynamic selection I will like to display on the Open-GL window in
order to check if my selecction is working right. The problem is that this
selection will depend on tha coordinates of the center of other selection
and must be updated every frame, but since one slection depends on the
variables set for ahother the selection canot be made from the Graphics
Representations menu. How can I display my desired selection from the
Tcl/Tk console?

Here is the selection...

set P1 [atomselect top "protein and resid 147 32 80 199 22 209 140 87 88
136 139 213 29 202 205 206 143 140 144 85 84 25 26 11 12 15 17 92 91 133
 and segname PROA and name CA"]

set C1 [ measure center $P1]
set a1 [lindex $C1 0]
set b1 [lindex $C1 1]
set c1 [lindex $C1 2]

set wat1 [atomselect top "water and
sqrt((x-$a1)^2+(y-$b1)^2+(z-$c1)^2)<=6"]

The idea is to select the water molecules that are inside of a 6 angstrom
sphere centered in the geometrical center of the residues selected as P1.

Thanks.

Raúl Araya Secchi
B.Sc Molecular Biotechnology.
Molecular Biotechnology Engineer.
PhD Student (Biotechnology Program. UNAB, Chile)
Computational Biology Lab (DLab)
Center for Mathematical Modeling (CMM)
Facultad de Ciencias Físicas y Matemáticas.
Universidad de Chile.