AMBER Archive (2006)

Subject: AMBER: ptraj PCA: projection mask bug??

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Wed Jan 25 2006 - 07:28:42 CST

Dear amber users,

   Regarding my last email about the PCA in ptraj, I did some tests and
I realized that the problem is indeed the mask in the ptraj projection
command, more precisely it seems to be the wild card * which creates the
problems.

So in summary:

projection modes ${fname}.pev out ${fname}.ppj beg 1 end 25
@CA -- WORKS FINE (PPJ file created properly)
projection modes ${fname}.pev out ${fname}.ppj beg 1 end 25
@CA,N,C,O -- WORKS FINE (PPJ file created properly)
projection modes ${fname}.pev out ${fname}.ppj beg 1 end 25
@~H* -- DOESNT WORK (ppj file not created)
projection modes ${fname}.pev out ${fname}.ppj beg 1 end 25
@C*,N*,O*,S*,P*,F* -- DOESN'T WORK (ppj file not created)

This problem seems to affect only the projection command, the matrix and
analyze matrix commands work fine with all the above mentioned masks!

Hope this helps fixing this issue!

Best regards
vlad 

-- 
Dr. Vlad Cojocaru
EML Research gGmbH
Molecular and Cellular Modeling Group
Schloss-Wolfsbrunnenweg 33
69118 Heidelberg, Germany
Phone: +49-6221-533266
Fax: +49-6221-533298
e-mail: Vlad.Cojocaru_at_eml-r.villa-bosch.de
http://projects.villa-bosch.de/mcm/people/cojocaru/

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu