AMBER Archive (2006)

Subject: AMBER: PCA: can't complete projection

From: Zu Thur Yew (yewzt_at_intern.bii-sg.org)
Date: Tue Aug 08 2006 - 09:17:31 CDT

Hi,

I'm trying to do PCA on my system....Below is my input file...the mask
is recognised, but projection couldn't be done.....the error message is:
"WARNING in ptraj(), transformProjection: file E6PCA2.dat not opened,
ignoring command"

I've checked the eigenvector output file and there are eigenvectors..

Any Help is appreciated!

zt

trajin E6_md3.mdcrd
trajin E6_md4.mdcrd

strip :WAT
strip :Na+
strip :Cl-

rms first ~@H*

matrix distcovar name E6distcovar ~@H* byatom
analyze matrix E6distcovar out E6PCA2.dat vecs 5
projection modes E6PCA2.dat out E6PROJ.dat beg 1 end 3 ~@H*

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