From: Ramin Ekhteiari (
Date: Mon May 05 2014 - 03:47:17 CDT

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.

Would be grateful for any advice.