Dear all,
CPPTRAJ V12.1 gives a vector of principal axis different to the one by V13.22 and V14.25 (which are matching )
I tested the same trajectory with different version of CCPTRAJ:
1==> myos_wat-4anew4_md3-8_PX-amb12.dat <==
12500 0.7107 0.0766 0.6993 23.4887 -5.6361 9.0608 24.1994 -5.5595 9.7600
2==> myos_wat-4anew4_md3-8_PX-amb13.dat <==
12500 -0.5919 0.7107 0.3801 23.4887 -5.6361 9.0608
3==> myos_wat-4anew4_md3-8_PX-amb14.dat <==
12500 -0.5919 0.7107 0.3801 23.4887 -5.6361 9.0608
V13.22 and V14.25 vectors are matching (2,3 arrows)
V12.1 first arrow
I rerun cpptraj V14.25 for vector Z X>Y>Z if Z is highest eigen values in V12.1 then VZ(V14.25) = VX(V12.1)
yet vectors are not matching arrow 1 and arrow 5 are different
5==> myos_wat-4anew4_md3-8_PZ-amb14.dat <==
12500 0.5357 0.6993 -0.4734 23.4887 -5.6361 9.0608
why V12.1 is different is it a bug or the code has been improved in latest version
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
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Received on Fri May 01 2015 - 08:00:02 PDT
