VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon Aug 23 2004 - 14:03:01 CDT

Hi,
  I assume that what you mean by "monitor" is to generate a list
of the H-bonds for each timestep over the course of an MD trajectory?
If so, there isn't such a script available yet, but it should be very
easy to write a script that uses the 'measure hbonds' command to determine
H bonds for each timestep. Let us know if you need help writing the script.
I'd suggest that you try the "measure hbonds" command by hand first in order
to familiarize yourself with it.

  John Stone
  vmd_at_ks.uiuc.edu

On Wed, Aug 18, 2004 at 06:59:56AM -0700, bora erdemli wrote:
> I wonder if there is a script which can monitor H
> bonds between selected atoms or residues during the
> simulation ? I mean by using trajectory and psf files
> of course...
>
> thank you in advence...
>
> sabri Bora Erdemli
> Computational Science and Engineering
> Koc University
> Turkey
>
>
>
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-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
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