From: Axel Kohlmeyer (
Date: Mon May 05 2014 - 05:30:00 CDT

On Mon, May 5, 2014 at 4:47 AM, Ramin Ekhteiari
<> 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
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.