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

2010-01-20 Thread 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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Re: [gmx-users] how to analysis crystal structure and 2D projections by PCA?

2010-01-20 Thread 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 zhaoxiitc2...@yahoo.com.cn 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]http://cn.webmessenger.yahoo.com/index.php?t=1to=eWlkPXpoYW94aWl0YzIwMDI-sig=703fa929658518b2720b087c59cd85f2dabf8844

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-- 
Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist
Neuropharmacologist
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