Hi,
I think you can do something like this with the 'watershell' command by
specifying 'lower 4.0' as the argument for the size of the first solvation
shell. See the manual for more details.
-Dan
On Friday, July 20, 2012, Albert wrote:
> Dear all:
>
> I going to make statistics for the number of solvent molecules within
> 4 A of a residue. Does anybody have any suggestions? I dig into the
> ptraj and didn't find any options for such kind of purpose.
>
> thank you very much.
> best
> Albert
>
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--
-------------------------
Daniel R. Roe, PhD
Lab Specialist
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Fri Jul 20 2012 - 10:00:03 PDT
