Re: [AMBER] What algorithm does ptraj use for solvation of eigen-value problem.

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Sat, 16 Feb 2013 00:55:10 -0700

Hi,

On Fri, Feb 15, 2013 at 10:40 PM, kurisaki
<kurisaki.ncube.human.nagoya-u.ac.jp> wrote:
> I found the pair of both 306th eigen vector showed the value close to 1,
> (e.g. 0.97). This indicates that the 306th eigen vectors are similar each other.

I don't know how significant it is that your 306th eigenvectors for
two different systems are similar. My guess is that the 306th
eigenvector contributes very little to either system (i.e. the
eigenvalue is very small compared to the first few eigenvalues). My
feeling is you should be focusing on the eigenvectors with larger
eigenvalues.

-Dan

-- 
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Sat Feb 16 2013 - 00:00:02 PST
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