Re: [AMBER] Regarding trajectory analysis

From: Daniel Roe <>
Date: Thu, 19 Jan 2017 09:57:15 -0500

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.


On Thu, Jan 19, 2017 at 12:24 AM, Debodyuti Dutta
<> 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
> _______________________________________________
> AMBER mailing list

Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
AMBER mailing list
Received on Thu Jan 19 2017 - 07:00:02 PST
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