eigenvector colvar

From: Steven Mike (stevenm.phys_at_gmail.com)
Date: Wed Aug 28 2013 - 23:14:49 CDT

Dear NAMD users,

I would like to have some colvar function similar to the eigenvector colvar
within NAMD. By default, eigenvector will guarantee the sum of vi
(components of the vector for each atom) equal zero. For cases where the
sum is not zero, vi will be changed to make the above condition hold. (That
means the direction of vi will also be changed in the same time.)

Now I'm using vectors but they are not eigenvectors of a normal mode of the
system. The sum of my vi is not zero. I would like to use the exact values
I provide in "vector". Is that possible to turn on some option in
eigenvector or create a new colvar that does not require the sum is zero?

I could, in principle, comment out the following line in

01031 # cvm::log<http://www.ks.uiuc.edu/Research/namd/doxygen/classcolvarmodule.html#e13>("Centering
the provided vector to zero.\n");

01032 # for (size_t i = 0; i <
i++) {

01033 # eigenvec<http://www.ks.uiuc.edu/Research/namd/doxygen/classcolvar_1_1eigenvector.html#p3>[i]
-= eig_center;

01034 # }

But i don't know if there're some side effects of doing this.



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