[gmx-users] Dihedral angles

[Mykola Rozhok]

THANK YOU!!!

On 9/16/07, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
>
> 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:  +46.... 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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> >
> >
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> >
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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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