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Dear David,
thank you very much for your reply!
Indeed I have used -type dihedral.
Could it be, the problem lies in the [].tpr and [].xtc files? I mean, which subset of atoms must I choose in those files? (This very part of the previous discussion was obscure to me!)
Best wishes!
Maki Yoshizawa
David van der Spoel <[EMAIL PROTECTED]> wrote:
[EMAIL PROTECTED] wrote:
> Hello,
>
> I would like to use PCA analysis in the dihedral space.
>
> Despite having read the topics related to this issue in the GROMACS page
> I am not quite sure how to accomplish this :-)
>
> The -or option in the g_angle (version 3.3) seems not to be working. I
> am already using an index file as sugested in the archives.
more info please.
did you use -type dihedral ?
>
> Best wishes
>
> Maki Yoshizawa
>
>
>
>
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--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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Celebrate Yahoo! JAPAN 10th Anniversary
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