From: Gianluca Interlandi (gianluca_at_u.washington.edu)
Date: Fri Feb 09 2007 - 00:49:45 CST
I have a question concerning steered molecular dynamics simulations
(constant force and constant velocity). Is it appropriate to use a
thermostat and barostat (CPT) while performing a constant force or
constant velocity pulling simulation? I have seen that many people prefer
NVE, i.e., no thermostat.
I expect my protein to undergo large conformational changes during
pulling. Does a thermostat slow down the sequence of events, since part of
the applied force is converted into heat?
Many thanks,
Gianluca
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Dr. Gianluca Interlandi gianluca_at_u.washington.edu
+1 (206) 685 4435
+1 (206) 714 4303
http://biocroma.unizh.ch/gianluca/
Postdoc at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
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