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, [EMAIL PROTECTED] <[EMAIL PROTECTED]
> 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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