Hi All,
Just wanted to let you know that several new routines have been
incorporated into cpptraj from Hannes Loeffler at STFC Daresbury. The
commands are:
density: Calculate density along a coordinate.
orderparam: Calculate the order parameters Sx, Sy, Sz and |SCD|.
pairdist: Calculate pair distribution function between two masks.
Full descriptions are located here:
http://www.stfc.ac.uk/CSE/randd/cbg/software/43740.aspx
This code is still in the beta phase, but if you use it and have any
feedback (bugs, ease of use, etc) please let me know. Thanks!
-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 Tue May 28 2013 - 13:30:02 PDT
