[gmx-users] g_angle (Problem in Dihedral Angles)
spoel at xray.bmc.uu.se
Mon Dec 13 21:35:13 CET 2004
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
> 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 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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