Thank you very much!
Best regards,
Karolina
2015-10-26 13:45 GMT+01:00 Jason Swails <jason.swails.gmail.com>:
> On Mon, Oct 26, 2015 at 8:34 AM, Karolina Markowska <
> markowska.kar.gmail.com
> > wrote:
>
> > Hello!
> >
> > I looks like everything is OK now with my simulations. Once again thank
> you
> > for your help.
> > Could someone explain me something more about that "flying block of ice
> > effect"?
> >
>
> https://en.wikipedia.org/wiki/Flying_ice_cube
>
> And one of the primary citations (listed at the bottom of the Wikipedia
> page):
>
> http://onlinelibrary.wiley.com/doi/10.1002/(SICI)1096-987X(199805)19:7%3C726::AID-JCC4%3E3.0.CO;2-S/abstract;jsessionid=1FCE9513DB953FC54DDC23E44CB1BC08.f03t03
>
>
> > And I would appreciate if you also tell me some differences between the
> > Berendsen and Langevin thermostat. Maybe there is a paper about these two
> > thermostats?
> >
>
> Berendsen is a very simplistic approach in which a target temperature is
> reached by simply scaling the velocities either up or down to reach the
> target temperature. Langevin is a different type of integrator that uses a
> stochastic (random) component to emulate solvent collisions (or friction).
> Berendsen does *not* produce a valid canonical ensemble while Langevin
> integration does.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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Received on Mon Oct 26 2015 - 06:00:09 PDT
