[gmx-users] Calculation of Dihedral angles

Justin A. Lemkul jalemkul at vt.edu
Tue Mar 11 13:21:16 CET 2008

Quoting Anirban Ghosh <anirbanz83 at yahoo.co.in>:

> Hi All,
> I have a wild type protein and a mutant. I want to see whether there is any
> dihedral transitions occuring in the mutant. How should I calculate these
> dihedral properties?I used g_angle command, but it gave the error:

Well, what command did you issue?  What was in the index group you attempted to
use?  Telling us that you used a command and got an error is not particularly
useful.  It seems from the documentation (g_angle -h) that this tool should do
what you want quite easily, given the appropriate input.


> Fatal error:
> Can only do transition, fraction or correlation
> on dihedrals. Select -d
> Or should I use g_dih?
> Please let me know how to use these. Thanks.
> Regards,
>   Anirban Ghosh
>   M.Tech Bioinformatics
>   University of Hyderabad
> Project Trainee
> Centre For DNA Fingerprinting & Diagnostics (CDFD)
> Hyderabad
> India
> ---------------------------------
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


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