AMBER Archive (2005)

Subject: Re: AMBER: NSCM

From: David A. Case (case_at_scripps.edu)
Date: Sun Jan 02 2005 - 16:35:54 CST

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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