methane in a water box with FIST

[Axel]

On Mar 12, 1:13 pm, Fawzi Mohamed <fa... at gmx.ch> wrote:
> On 12-mar-09, at 18:03, Axel wrote:
>
>
>
>
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> > On Mar 12, 11:39 am, Teodoro Laino <teodor... at gmail.com> wrote:
> >> This is not possible (NPT ensemble supports only as possible
> >> thermostats
> >> NOSE and CVSR).
> >> I agree with you that LANGEVIN is just another kind of thermostat and
> >> should stay between the
> >> other thermostats. But it was developed as a different ensemble..
> >> maybe
> >> one day it will disappear
> >> and reappear between the thermostats.. For the time being  I would
> >> recommend you for this case
> >> the CSVR . It's quite effective (have a look at the original paper).
>
> > marius,
>
> > two comments.
>
> > if i understood the CSVR algorithm correctly, it is actually
> > not very different from using langevin dynamics with a small friction
> > coefficient (which is what people using NAMD typically do, for
> > example).
>
> the main difference is that it influences only the total kinetic
> energy, (it does a langevin dynamics only for that).
> It has many nice properties, but does not act differently on different
> parts of the systems and conserves the rotational moment.

how about using it with REGION set to MASSIVE?
you'd have one CSVR per DOF...

cheers,
    axel.

> Langevin dynamics is applied on all the particles, and so it might be
> more efficient at equilibrating imbalanced energy distribution within
> the system (you don't have to count only on energy transport in the
> system to equilibrate them).
> On the other hand it influences the system in a more global way and
> does not preserve the rotational moment.
>
> ciao
> Fawzi