Subject: CCL: Switching functions and double cutoffs

From: Nick Glover <[email-masked]>
Date: Fri, 13 Feb 1998 15:04:46 -0800

CCLers:

My recent post regarding salt-bridges and h-bonds has generated some
replies concerned with my use (or lack thereof) of switching functions. 
Having just completed a search of the CCL archives, I note that the
arguments for and against the use of switching functions in simulations
of enzyme systems has received some debate.  

Having already received some useful replies (thanks!) I would be very
interested to hear the community's opinion regarding the use of double
or single cutoffs and the use, or not, of switching functions.  Opinions
regarding the values to be assigned to these functions would also be
appreciated.  The system is peptide bound to enzyme in a solvated
sphere.  CVFF/Discover_95 is the computational source.

Nick

----------

Nick Glover
Department of Chemistry
Simon Fraser University
8888 University Drive
Burnaby, BC
V5A 1S6
Canada
 
Tel: (604) 291-4531
Fax: (604) 291-3765

email: [email-masked]