AMBER Archive (2008)

Subject: Re: AMBER: questions about previous posts

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Sat Aug 16 2008 - 10:00:38 CDT

On Tue, Aug 12, 2008, Naser Alijabbari wrote:
>
>
> 1) http://amber.ch.ic.ac.uk/archive/200412/0026.html is a discussion about
> the difference btw Langevin vs Berendsen temperature control. The end
> conclusion is that Langevin corrupts the fast dynamics of the system so it
> shouldn't be used during production run, and if one wants to compute time
> correlation function then they need to avoid ntt=3. Can anyone elaborate on
> this?

*All* thermostats disrupt Newtonian dynamics. If you want to look at
time correlation functions, you should set ntt=0.

...good luck...dac

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