ECTED]
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] Re: Question about Berendsen thermostat and
> Nose-Hoover temp coupling ([EMAIL PROTECTED])
>
> Berk Hess wrote:
> >
> > Hi,
> >
> > That thermostat is really nice and also simple to im
>> See: http://arxiv.org/abs/0803.4060. It might be nice to replace
for those who havent already - download the paper - it contains
a background with all the references you need for thermostats
Andersons "landmark" paper in 1980 (as I gave) - Noses 1984 paper
etc.
David
__
10:12:36 -0400
> From: [EMAIL PROTECTED]
> To: gmx-users@gromacs.org
> Subject: [gmx-users] Re: Question about Berendsen thermostat and
Nose-Hoover temp coupling ([EMAIL PROTECTED])
>
> Note that a recently a velocity rescaling algorithm was developed in
> the Parrinello group
Hi,
That thermostat is really nice and also simple to implement.
It is now in CVS.
Thanks for the tip!
Berk.
> Date: Wed, 23 Jul 2008 10:12:36 -0400
> From: [EMAIL PROTECTED]
> To: gmx-users@gromacs.org
> Subject: [gmx-users] Re: Question about Berendsen thermostat and Nose-Hoo
Note that a recently a velocity rescaling algorithm was developed in
the Parrinello group that does give the correct canonical ensemble.
See: http://arxiv.org/abs/0803.4060. It might be nice to replace
Berendsen with this algorithm, which should have the nice properties
of Berendsen (converges to
> Have you seen any information to suggest that this is actually a
> non-trivial concern? That is, given static point charges, an empirical
> LJ force, short cutoffs, etc., do you believe that the application of
> nose-hoover, berendsen, or even the arbitrary velocity rescaling
> significantly degr
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