[AMBER-Developers] New cpptraj routines from H. Loeffler

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Tue, 28 May 2013 14:05:16 -0600

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:

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!


Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Tue May 28 2013 - 13:30:02 PDT
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