On Fri, May 1, 2015 at 8:34 AM, CHAMI F. <fatima.chami.durham.ac.uk> wrote:
> why V12.1 is different is it a bug or the code has been improved in latest version
There was a bug in older versions of cpptraj and ptraj where the
'vector principal' command reported incorrect eigenvectors. For
example, 'vector principal x' was reporting the X values for the three
eigenvectors instead of X, Y, and Z of the first eigenvector. As you
note, the behavior was fixed a while back in cpptraj version 13.
-Dan
>
> any help
>
> thanks
> Fatima
>
> my CPPTRAIJ INPUT FILE IS:
> parm ../myos_stripwat-4anew4.prmtop
> trajin ../myos_wat-4anew4_md3-8.mdcrd
> #vector vx :1-155 principal x out myos_wat-4anew4_md3-8_PX-amb12.dat
> #vector vx :1-155 principal x out myos_wat-4anew4_md3-8_PX-amb13.dat
> #vector vx :1-155 principal x out myos_wat-4anew4_md3-8_PX-amb14.dat
> vector vz :1-155 principal z out myos_wat-4anew4_md3-8_PZ-amb14.dat
>
--
-------------------------
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 Fri May 01 2015 - 09:30:03 PDT
