Dears,
two questions relative to g_chi from the gmx-3.3.1 but gmx-4.0.2 uses
similar code.
1) In the header of g_chi obtained using the -h option there is a
"bug" that indicates that
the phi/psi angles are not calculated as the usual C(-)-N-CA-C and N-
CA-C-N(+) definitions
but H-N-CA-C and N-CA-C-O instead, respectively.
From both the code and the comparison of the values extracted with
g_chi and VMD, it
seems that the actual correct definition is used.
2) Which Karplus equation parameterization is used to calculated the
Jcouplings?
Best,
XAvier.
------------------------
XAvier Periole
MD-Group
University of Groningen
The Netherlands.
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