VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon May 05 2014 - 05:30:00 CDT

On Mon, May 5, 2014 at 4:47 AM, Ramin Ekhteiari
<ramin_ekh_at_remove_yahoo.com> wrote:
> Hi dear all,
>
> I would like to calculate number of water molecules within 5 angstroms of
> the ligand
> which is bonded to the protein for each step during MD.
> I tried to do it for one step, but not for all as loop at TCL.
>
> So would you please advise me on how to do it.

examples for how to do a loop over all trajectory frames are in the
user's guide.

>
> Would be grateful for any advice.
>
>
> Cheers,
> Ramin. 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.