If I'm understanding you correctly, I think you can do what you want
by aligning your system along its principal axes ('principal
dorotation') and then using the 'rotate' command. Note that for
historical purposes cpptraj (as with ptraj before it) orders principal
axes as X > Y > Z in order of descending eigenvalues. Hope this helps,
-Dan
On Mon, Apr 25, 2016 at 11:55 AM, giulia palermo
<giulia.palermo83.gmail.com> wrote:
> Dear all,
>
> is there a way with cpptraj to calculate the rotation angle around an axes.
> By defingin one specidic axes (e.g., the Z component of the pricipal
> axes of inertia), is it possible to calculate the rotation of a second
> defined axis around it?
>
>
> Thank you very much
> Giulia
>
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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 Mon Apr 25 2016 - 11:00:04 PDT
