Hi,
I have an optimal leap-frog v-rescale thermostat implemented for CVS head.
This will be in Gromacs 4.1.
Gromacs 4.1 will probably also have a velocity verlet integrator,
for which we can also remove the last very small drift in the v-rescale
implementation.
Berk
From:
Hi,
I have come to the conclusion that the v-rescale thermostat is only correct
in the limit of large numbers of degrees of freedom, which is equivalent to a
small scaling limit.
The conservation of the conserved energy quantity improves as the system gets
bigger.
But I noticed that in 4.0
with the GROMACS implementation?
Kind regards,
Servaas
Message: 3
Date: Fri, 8 May 2009 10:12:45 +0200
From: Berk Hess g...@hotmail.com
Subject: RE: [gmx-users] Re: v-rescale - harmonic oscillator
To: Discussion list for GROMACS users gmx-users@gromacs.org
Message-ID: col113
Hi,
No, only for small values is should be off, maybe tau_t 10 or 100 * delta_t.
How did you set up your harmonic oscillator?
Berk
From: servaas.michielss...@student.kuleuven.be
To: gmx-users@gromacs.org
Date: Thu, 7 May 2009 12:54:54 +0200
Subject: [gmx-users] Re: v-rescale - harmonic
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