[gmx-users] N-H order parameter

Ahmet yıldırım ahmedo047 at gmail.com
Tue Dec 24 08:13:18 CET 2013


Dear users,

g_chi computes "Dihedral Order Parameters".
order.xvg:
#Res.      S2Min      S2Max        Phi        Psi      Omega
    1      0.000      0.873      0.000      0.873      0.000
    2      0.463      0.853      0.463      0.783      0.853
    3      0.476      0.889      0.731      0.476      0.889
...

I need N-H order parameters per residue. They are not in order.xvg. I think
N-H vector comprise of Phi, Psi and Omega? Can I calculate N-H order
parameters as follow?
N-H order paramaters=[(Phi^2)+(Psi^2)+(Omega^2)]^(1/2)

In addition, how can I calculate the order parameters for the Chi1 and Chi2
angles?

Thanks in advance
-- 
Ahmet Yıldırım


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