Re: AMBER: questions about previous posts

From: David A. Case <case.biomaps.rutgers.edu>
Date: Sat, 16 Aug 2008 08:00:38 -0700

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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo.scripps.edu
Received on Sun Aug 17 2008 - 06:08:02 PDT
Custom Search