AMBER Archive (2003)

Subject: AMBER: length of deltaG calcs

From: Heather A.Carlson (carlsonh_at_umich.edu)
Date: Mon Dec 15 2003 - 09:32:48 CST

Hi Everyone,

We're starting a series of FEP calcs in my lab. My hands-on experiences
with FEP involved Monte Carlo simulations which don't directly translate
into a given length of MD. I am wondering what the current range is for
averaging in each window? I've seen 10ps eq + 30ps ave in the literature,
but that sounds short to me. 1 ns per window would take too long for our
project.

Thank you, Heather
 _________________________________________________________________________
       "Black holes are where God divided by zero" Steven Wright

   Heather A. Carlson, Ph.D.
   John Gideon Searle Assistant Professor of Medicinal Chemistry
   Assistant Professor of Chemistry
   Affiliated Faculty, Biophysics Research Division
   Affiliated Faculty, Bioinformatics Program

   http://www.umich.edu/~pharmacy/MedChem/faculty/carlson/

   University of Michigan Phone: (734) 615-6841
   College of Pharmacy (2555 CCL) FAX: (734) 763-2022
   428 Church Street E-mail: carlsonh_at_umich.edu
   Ann Arbor, MI 48109-1065
 _________________________________________________________________________

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