[gmx-users] phi / psi values using g_chi

XAvier Periole x.periole at rug.nl
Wed Mar 11 12:43:10 CET 2009


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  


XAvier Periole
University of Groningen
The Netherlands.

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