SMD and CPT?

From: Gianluca Interlandi (
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,


Dr. Gianluca Interlandi
                    +1 (206) 685 4435
                    +1 (206) 714 4303

Postdoc at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.

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