VMD-L Mailing List

From: Blake Charlebois (bdc_at_mie.utoronto.ca)
Date: Fri May 13 2005 - 17:28:41 CDT

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Hi,

I usually use something like the following. I don't know of a simpler
approach.

set everyone [atomselect top all]
set protein [atomselect top protein]
puts " TOTAL CHARGE ON THE SYSTEM: [eval vecadd [$everyone get charge]]"
puts "TOTAL CHARGE ON THE PROTEIN: [eval vecadd [$protein get charge]]"
$everyone delete
$protein delete

Blake

-----Original Message-----
From: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] On Behalf Of
Chang, Christopher
Sent: May 13, 2005 2:32 PM
To: vmd-l_at_ks.uiuc.edu
Subject: vmd-l: Total charge query?

Hi,

   Is there a simple command like "molinfo top get charge" available to get
the total charge for a molecule, or "measure charge $selection" for a
selection in VMD?

Thanks,

Chris

Christopher H. Chang, Ph.D.
Research Associate
National Renewable Energy Laboratory
1617 Cole Blvd., Mail Stop 1608
Golden, CO 80401
Phone (303) 275-3751
Fax (303) 275-4007

• Next message: Dallas B. Warren: "RE: What is missing when using VMDSIMPLEGRAPHICS 1?"
• Previous message: Prasad S Garimella: "Open diff pdbs with diff # of atoms?"
• In reply to: Chang, Christopher: "Total charge query?"
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