AMBER Archive (2007)

Subject: Re: AMBER: dihedral angle by Ptraj

From: Esther Brugger (esther_brugger_at_yahoo.com)
Date: Wed Jan 24 2007 - 10:02:38 CST

Thanks again for your kind help. One more question, if I add" analyze statistics all"
in the ptraj input, how to save this statistics results to a file? Do I need to add more command?
  Thanks!

Thomas Cheatham <tec3_at_utah.edu> wrote:
  
> Thanks a lot for your reply! I understand it now. But if I calculate the
> real dihereal angles one by one, it will be a very large input dihedral
> commands and output files, then do the average. Is it correct?

Yes, lot's of files and I agree tedious; to get averages of each angle,
you can add the command:

analyze statistics all

to the ptraj input.

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Esther B.

 
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