On Mon, Sep 03, 2007, Age.Skjevik.student.uib.no 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
quantitites.
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.
...regards...dac
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Received on Wed Sep 05 2007 - 06:07:19 PDT
