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* <[EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>> 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.
[EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]> [EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]> 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.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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