You can either use the 'mask' action command with a distance-based
mask, or the 'closest' action command to retain a fixed number of
waters around the site. See the manual for full details.
-Dan
On Thu, Jan 19, 2017 at 12:24 AM, Debodyuti Dutta
<dutta.debodyuti.gmail.com> wrote:
> Dear Amber users,
>
> I have a simulation of a metalloenyme. coordination of the metal with
> waters is important. In my simulation, I see different water molecules
> coordinate to metal at different times.
> I want to print out the residue number of all the water molecules that
> come WITHIN 4 angstrom of the metal. How to do that with cpptraj? Thanks
> in advance.
>
>
> *Debodyuti Dutta*
> Research Scholar
> Indian Institute of Technology Kharagpur
> _______________________________________________
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Thu Jan 19 2017 - 07:00:02 PST
