Hi,
As Jason said, the source is probably the absolute best place to look;
the dihedral calculation code is in TorsionRoutines.cpp in the
Torsion() function (that file also contains the pucker and angle
calculation routines). Information on various other components of
cpptraj can be found in this pubication:
http://pubs.acs.org/doi/abs/10.1021/ct400341p
Hope this helps,
-Dan
On Tue, Sep 30, 2014 at 3:53 AM, amirhossein taghavi
<amirhosseintaghavi240.yahoo.com> wrote:
> Hello,
>
> May I ask how one can learn more about the way cpptraj calculates properties like dihedrals.
>
> Regrads
> Amir
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Tue Sep 30 2014 - 07:30:02 PDT
