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
> 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
> Would be grateful for any advice.
-- 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.