Re: AMBER: ntt parameter in vacuum

From: David A. Case <>
Date: Mon, 3 Sep 2007 08:51:53 -0700

On Mon, Sep 03, 2007, wrote:
> ....learning recently that the Langevin
> thermostat is not suitable for MD Production when using expicit solvent.

I think you are reading more into these emails than is warranted. The
Langevin thermostat is probably the best one available in Amber if you wish to
sample a canonical distribution, such as in estimating thermodynamic

For time-dependent properties, this and all other thermostats have some
artifacts, although these are probably fairly mild for default values of
parameters like gamma_ln. This is quite different from saying that the
Langevin procedure is "not suitable": there are trade-offs to be considered in
almost all aspects of condensed phase simulations.


The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Wed Sep 05 2007 - 06:07:19 PDT
Custom Search