Hi,all:
When calculating the first eigenvector, I found a problem. I used two
different ptraj.in files and got an opposite result of eigenvector.
first ptraj1.in (I just calculated the first eigenvector):
rms first .CA
matrix covar name cvmat .CA out cvmat.dat
analyze matrix cvmat out eigen_covar.dat vecs 1
first result:
1 6682.90154
-0.02344 0.00701 0.00270 -0.00799 0.00716 0.00631
0.00676
0.01184 0.01257 0.00844 0.01400 0.01116 0.00726
0.01468
... ...
second ptraj2.in (the difference is that I calculate the first two
eigenvectors, but the very first eigenvector is what I want):
rms first .CA
matrix covar name cvmat .CA out cvmat.dat
analyze matrix cvmat out eigen_covar.dat vecs 2
second result:
1 6682.90154
0.02344 -0.00701 -0.00270 0.00799 -0.00716 -0.00631
-0.00676
-0.01184 -0.01257 -0.00844 -0.01400 -0.01116 -0.00726
-0.01468
... ...
We can see the sign of values is opposite. I have no idea why this
happened? Does anybody point me out?
Thanks in advance,
Qi
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Received on Wed Jun 11 2008 - 06:07:26 PDT
