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

Tsjerk Wassenaar tsjerkw at gmail.com
Wed Jan 20 14:54:06 CET 2010

Xi Zhao,

Find some elementary text on PCA and read it thoroughly.


On Wed, Jan 20, 2010 at 2:40 PM, xi zhao <zhaoxiitc2002 at 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=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844>
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Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist
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