AMBER Archive (2007)

Subject: AMBER: Potential of mean force: how to extract the min structure?

From: Catein Catherine (askamber23_at_hotmail.com)
Date: Tue Sep 18 2007 - 02:39:12 CDT

Dear Sir/Madam,
 
A potential of mean force calculation has been done by varying the binding distances between receptor and a ligand. A minimum at a binding distance of 3 A was found according to WHAM result. I could like to extract the structures corresponding to this minimum for further analysis, e.g. flipping of neighbor residues and PBSA analysis. Could you please kindly instruct me if I can do it with the mdcrd files obtained at the window where min (3 A) was located? If not, what should I do to extract the min structure for further analysis?
 
Best regards,
 
Cat.
_________________________________________________________________
Explore the seven wonders of the world
http://search.msn.com/results.aspx?q=7+wonders+world&mkt=en-US&form=QBRE
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu