Hi,
On Sat, Sep 8, 2012 at 7:44 PM, Yanyan ZHU <zhuyanzily.gmail.com> wrote:
> radialrdf 0.05 12 :1-229 :WAT closet density
This calculates the RDF of all atoms in residues 1 to 229 to all atoms
in all residues named WAT. If you are using cpptraj you can add the
'center1' keyword to calculate the RDF from the center of mass of
residues 1 to 229 to all atoms in residues named WAT, e.g.
radial 0.05 12 :1-229 :WAT center1
Neither the cpptraj or ptraj versions of radial calculate anything
with respect to surfaces at this time.
Hope this was helpful.
-Dan
--
-------------------------
Daniel R. Roe, PhD
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 Sat Sep 08 2012 - 21:30:04 PDT
