temperature monitor and thermostat regions

Axel akoh... at gmail.com
Mon Sep 24 02:49:21 CEST 2007


hi again,

i just wanted to bring this topic (again) to your
attention. are there any ideas? the current set of
options with thermostats is a bit limited, so any,
however little, improvement towards the description
from below, would be a big help.

axel.

On Sep 5, 10:42 am, Axel <akoh... at gmail.com> wrote:
> hi all!
>
> here's another cp2k feature question:
>
> it would be extremely helpful to have an option to
> monitor 'local' temperatures and apply thermostats
> (either a single chain or one chain per DOF) to them.
> the case of QM/MM simulations is only one example
> where this might be useful.
>
> given the modular nature. it might be worth considering
> a similar approach as for constraints/collective variables,
> i.e. define a region (e.g. by MOLNAME or INDEX and
> with EXCLUDE_QM, EXCLUDE_MM) and then assign
> either an output filename and/or a thermostat or some
> other way of manipulating positions/velocities in a similar
> spirit as the 'fix' command in LAMMPS.http://lammps.sandia.gov/doc/fix.html
>
> opinions?
>
> axel.




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