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.umich.edu
Ann Arbor, MI 48109-1065
_________________________________________________________________________
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Received on Wed Jan 14 2004 - 15:53:09 PST
