[gmx-users] g_angle (Problem in Dihedral Angles)

[David]

On Tue, 2004-12-14 at 00:32 +0530, Alok wrote:
> Hello Gmx Usrs,
>                           I am  calculating the Dihedral angle (chi1 
> &chi 2)for a residue in my protein using the program g_angle. I was 
> thinking that dihedral angle should be in the range -180 to +180  or 0 
> to 360 degree . But i am getting values which are mixed up of these two 
> range  like -185 degree or sometimes negative and positive   values both 
> ... can any one suggest me where is the problem? if i am doing anything 
> wrong.
> 
> i used  g_angle     -f    ***.xtc   -s    ***.tpr   -n    ***.ndx     
> -od    -ov   -type dihedral   command.
>                                             
check what they look like as a function of time. it may be that the
periodicity is taken out, in which case they should be continuous.


>                             
>                                                                         
>           thanks in advance
>                                                                         
>                                                                         
>                  Alok Jain
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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