Re: Ionize script

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Apr 07 2010 - 19:15:28 CDT

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On Wed, Apr 7, 2010 at 7:35 PM, Tommy Kahn <tk7434_at_gmail.com> wrote:
> I am attempting to use the Ionize software as described here:
> http://www.ks.uiuc.edu/Development/MDTools/ionize/
>
> It requires an input pdb with the charge on each atom in the value of
> "beta". Is there a way to enter these values in an efficient manner, such as
> with VMD's tk console?

how about using atomselect? e.g.

set sel [atomselect top "<some selection for atoms that have some charge"]
$sel set beta -0.5
$sel delete

set sel [atomselect top "<some selection for atoms that have some other charge"]
$sel set beta 0.5
$sel delete

and so on.

cheers,
    axel.
>
> Thanks,
> Thomas Kahn
>

-- 
Dr. Axel Kohlmeyer    akohlmey_at_gmail.com
http://sites.google.com/site/akohlmey/
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

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