Re: Temperature Control: Rescaling and Reassignment

From: luca (
Date: Thu Aug 09 2007 - 13:05:07 CDT

On Wednesday 08 August 2007 19:43:00 you wrote:
> Hello there!
> I am slightly confused about the temperature control mechanism in NAMD.
> Please correct me if I am mistaken:
> a) Temperature rescaling
> Basically the velocity is rescaled periodically until the target
> temperature is reached. So this means if you start with an initial
> velocity file, then all the velocities will be rescaled by a constant
> every 'x' timesteps until the system reaches the desired temperature.

Yes, "rescaling method " works in this way.

> b) Temperature reassignment
> The velocities are assigned to the temperature set in 'reassignTemp' at
> the first step, then every 'x' timesteps it will be reassigned that
> same
> temperature again. But if 'reassignIncr' is set, then every 'x'
> timesteps, the temperature will be reassigned to a
> temperature=reassignTemp+some incremental temperature---and this
> temperature will continue to increase/decrease throughout the entire
> run
> unless you set reassignHold.
Yes, it is ok. Did you see the manual?
> Sincerely,
> Adilah

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