From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Apr 07 2010 - 19:15:28 CDT
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:
> 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
set sel [atomselect top "<some selection for atoms that have some other charge"]
$sel set beta 0.5
and so on.
> 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.
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:53:59 CST