[gmx-users] Fwd: Command line to obtain multiple eigenvectors

[Justin Lemkul]

On 3/1/13 2:54 AM, Ashalatha Sreshty wrote:
> Dear Justin,
>
> I did the same before but didnot get the eigenvectors. I am working on
> Gromacs-4.5.4.
>
> The actual command line used is as below
>
> g_anaeig_d -f mlecdig-MD-0-202-noPBC.xtc -s mlecdig-MD-1.tpr -v
> eigenvec-mlecdig-2-102.trr -eig eigenval-mlecdig-2-102.xvg -n mlecdig.ndx
> -proj proj14.xvg -first 1 -last 4 -b 2 -e 102 -tu ns
>
> However, I didnot get all the four eigenvectors in the output file, but
> only consisted of the first eigenvector. Sample lines from the output I
> pastign it here for your ready reference:
>
>     2.0000    2.89116
>      2.0050    3.68519
>      2.0100    2.44595
>      2.0150    1.92587
>      2.0200    2.11691
>      2.0250    1.26153
>      2.0300    0.98976
>      2.0350    1.23497
>      2.0400    1.27905
>      2.0450    2.31289
>      2.0500    1.23402
>      2.0550    2.09228
>      2.0600    2.20607
>      2.0650    2.00745
>      2.0700    2.32700
>      2.0750    1.98665
>      2.0800    2.56843
>      2.0850    2.51773
>      2.0900    2.86463
>
> Please suggest.
>

There should be four data sets written to proj14.xvg, separated by ampersands 
(&).  I have verified that this approach should work; please inspect your output 
file carefully.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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