[gmx-users] covariance matrix

[Tsjerk Wassenaar]

Hi Maki,

Personally, for the fifth row I would expect

y1x2 y1y2 y1z2

etc.. Inferred from the logic of the first four rows. But that's the best I
can do without having a look at the code ;)

Cheers,

Tsjerk

On 4/13/06, yoshizawa006 at yahoo.co.jp <yoshizawa006 at yahoo.co.jp> wrote:
>
> Hi!
>
> I am not quite sure I have understood the way the ASCII version of the
> covariance matrix (-ASCII option of g_covar) has been constructed...
>
> In my test system I have 3 atoms - this will give a 9X9 cov. matrix.
>
> In the help of g_covar the order the covar.dat file is:
>
> first row: x1x1 x1y1 x1z1
>
> second row x1x2...
>
> I would guess:
>
> first row:           x1x1 x1y1 x1z1
>
> second row       x1x2 x1y2 x1z2
>
> third row           x1x3 x1y3 x1z3
>
> fourth row         y1x1 y1y1 y1z1
>
> So far so good, but in the fifth row I would expect
>
>                        y2x1 y2y1 y2z1
>
> but the values do not match...
>
> As a matter of fact, I want to calculate the determinant of the covariance
> matrix.
>
> Best regards.
>
> Maki Yoshizawa
>
>
>
>
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--

Tsjerk A. Wassenaar, M.Sc.
Groningen Biomolecular Sciences and Biotechnology Institute (GBB)
Dept. of Biophysical Chemistry
University of Groningen
Nijenborgh 4
9747AG Groningen, The Netherlands
+31 50 363 4336
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