[gmx-users] (no subject)

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Wed Jul 3 20:12:13 CEST 2002

Hi Ernesto,

I think you can use the g_angle program with the option - ov and defining
the index file angle.ndx containing the dihedral angle which you want 
to compute e.g, 

[ dihedral]
i j  k l



On Wed, 3 Jul 2002 ernesto at biof.ufrj.br wrote:

> Hello everybody,
> I  want to know how to compute the sidechain dihedral angles as a function of 
> time. The g_chi program calculates the dihedral autocorrelation functions and 
> I'm only interested in the dihedral values as a function of time. I have tried 
> to run the program without the option -c, but the program stops and asks for 
> the ".gro" file. I have also tried to use the 
> g_chi using the –maxchi option but the result is the same. 
> g_dhi program doesn't resolve my problem. 
> Do I have to put a special input parameter to get what I need?
> If  anybody can help me, I would appreciate the information.
> Thanks in advance.
> Ernesto.
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