[gmx-users] Dihedral angles

[David van der Spoel]

Mykola Rozhok wrote:
> as far as I know g_angle calculates the distribution of a dihedral 
> angle. But I need the values of the dihedral (all the values from the 
> trajectory).
>  
g_angle -ov

> Thank you very much in advance!
>  
> Yours Sincerely,
> Nikaustr
> 
>  
> On 9/16/07, *David van der Spoel* <spoel at xray.bmc.uu.se 
> <mailto:spoel at xray.bmc.uu.se>> wrote:
> 
>     Mykola Rozhok wrote:
>      > Hello!
>      >
>      > I have a .pdb structure:
>      >
>      > H2N-CH2-COOH
>      >
>      >       H
>      >        |
>      > H-N-C-C-O-H
>      >     |  |   "
>      >    H H O
>      >
>      > and want to calculate 2 dihedral angles:
>      >
>      > H-N-C-C
>      >
>      > and
>      >
>      > N-C-C-O
>      >
>      > I have a .trr file and a .tpr file. Can I calculate those two
>     dihedrals
>      > as a function of time using GROMACS?
>      >
>     g_angle -h
> 
>      > Thank you very much in advance!
>      >
>      > Yours Sincerely,
>      > Nikaustr
>      >
>      >
>      >
>     ------------------------------------------------------------------------
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> 
>     --
>     David van der Spoel, Ph.D.
>     Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala
>     University.
>     Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205. Fax: +4618511755.
>     spoel at xray.bmc.uu.se
>     <mailto:spoel at xray.bmc.uu.se>    spoel at gromacs.org
>     <mailto:spoel at gromacs.org>   http://folding.bmc.uu.se
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se