[gmx-users] Dihedral angles

[Mykola Rozhok]

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).

Thank you very much in advance!

Yours Sincerely,
Nikaustr


On 9/16/07, David van der Spoel <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    spoel at gromacs.org   http://folding.bmc.uu.se
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