VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Mar 07 2007 - 16:45:56 CST

Alexandr,
  If you can ask a little more specific question, by providing
the specific criteria that has to be matched to find your participating
molecules, you'll likely get more responses. From your question I'm not
sure which part of the process you need help implementing.

  John Stone
  vmd_at_ks.uiuc.edu

On Wed, Feb 28, 2007 at 02:23:11PM -0600, Alexandr Isayev wrote:
> Hello everyone,
>
> I have reactive MD trajectory. The number of molecules along the
> trajectory path is changing since they participate into different
> reactions. If anybody has a script/hint how to calculate the number
> (time evolution) of some specific molecule(s) along this path?
>
> Thank you very much in advance!
> Alexandr
>
>
> -------------------------------------------------------
> Alexandr Isayev,
> Graduate Research Assistant, and System Administrator
> @ Computational Center for Molecular Structure
> and Interactions (CCMSI),
> Jackson State University,
> Jackson, MS USA
> Tel: +(601) 979-1134
> e-mail: alex(at)ccmsi.us
> Web: http://www.ccmsi.us
> -------------------------------------------------------- 

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