[gmx-users] covariance matrix

yoshizawa006 at yahoo.co.jp yoshizawa006 at yahoo.co.jp
Thu Apr 13 16:06:10 CEST 2006


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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