VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Aug 18 2010 - 15:06:39 CDT

Hi,
  If you haven't already, I would suggest contacting
Peter Freddolino or Anton Arkhipov about your question as they developed
all of the RBCG plugins and the associated scripts you're using.
(they have both graduated and are at different institutions now,
 but I'm CCing them in hopes they catch your question this way)

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Mon, Aug 09, 2010 at 01:34:26PM +0300, Demet Akten wrote:
> Dear All,
>
> I have a system which contains about 40 Na+Cl ions. I know that that
> an ion with its first hydration shell becomes an ``ion'' bead. But how
> do you specify which water molecule will be a part of that bead? I
> would appreciate any help on that.
>
> Best regards,
>
> Demet 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078