On Wed, Dec 29, 2004, Alberto p wrote:
> i.) Would it be wise to continue the simulation removing the CM translation
> every 100 ps?
yes.
> ii.) How does sander do the recalculation of velocities? Does it remove the
> COM velocity and then rescale according to the temperature or does it do
> something different?
It removes the COM velocities, but does no other rescaling; other aspects of
temperature regulation depend on the value you choose for ntt.
....dac
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Received on Sun Jan 02 2005 - 22:53:00 PST
