[gmx-users] multiple eigenvectors with -linfix and the application of eigenvalues

chris.neale at utoronto.ca chris.neale at utoronto.ca
Mon Dec 21 17:18:00 CET 2009

Thank you Carsten for this information and for the sd/edi fix. This  
actually makes a bunch of sense. I can effect the eigenvalues with  
-linfix -linstep, and I see now that eigenvalues can not be sensibly  
combined with -linacc in in its current incarnation.

Thank you,

-- original message --

Hi Chris,

the eigenvalues (-eig) are only read/used in case of flooding.

The behaviour for each eigenvector is solely controlled by its reference
(initial) projection, and the step size.


On Dec 19, 2009, at 5:16 PM, chris.neale at utoronto.ca wrote:

> Hello,
> When utilizing more than one eigenvector in make_edi -linfix, are  
> the eigenvector linearly combined with their eigenvalues as  
> coefficients, or does this combination occur in the absence of  
> eigenvalues?
> Thank you,
> Chris.
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302

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