[AMBER] ptraj to make NMR structure ensemble

From: Charles Johnson <cjohns98.slu.edu>
Date: Fri, 3 Feb 2012 13:26:55 -0600

Could someone please tell me how I can use ptraj to extract pdb files from my production MD run of 10 simulations in explicit solvent to create an NMR ensemble?

I have been able to use all my mdcrd.gz and ptraj to create an average pdb file.

Thanks,
Charlie

-- 
Charles A. Johnson
Graduate Student
Department of Chemistry
Saint Louis University
Monsanto Hall 214
3501 Laclede Ave.
St. Louis, MO  63103-2010
Fax: (314) 977-2521
Email: cjohns98.slu.edu
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Received on Fri Feb 03 2012 - 11:30:03 PST