Re: [gmx-users] how to analysis crystal structure and 2D projections by PCA?

[Tsjerk Wassenaar]

Xi Zhao,

Find some elementary text on PCA and read it thoroughly.

Tsjerk

On Wed, Jan 20, 2010 at 2:40 PM, xi zhao  wrote:

>
> Dear users:
> I want to analyse a crystal structure by PCA, and want to show its 2D
> projection, but I meet errors" segment fault"
> my procedure:
> g_covar_d -f crystal strucutre.pdb -s crystal strucutre.pdb  -o eig.xvg -v
> eig.trr
> g_anaeig_d -f  crystal strucutre.pdb -eig eig.xvg -v eig.trr -2d 2d.xvg
> -first 1 -last 2
> but produce errors.
> Please help me!
> thank you!
> [image: 
> 4]
>
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-- 
Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist
Neuropharmacologist
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[gmx-users] how to analysis crystal structure and 2D projections by PCA?

[xi zhao]

Dear users: 
I want to analyse a crystal structure by PCA, and want to show its 2D 
projection, but I meet errors" segment fault" 
my procedure: 
g_covar_d -f crystal strucutre.pdb -s crystal strucutre.pdb  -o eig.xvg -v 
eig.trr
g_anaeig_d -f  crystal strucutre.pdb -eig eig.xvg -v eig.trr -2d 2d.xvg -first 
1 -last 2 
but produce errors.
Please help me! 
thank you! 



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