temperature monitor and thermostat regions

Axel akoh... at gmail.com
Wed Sep 5 14:42:12 UTC 2007

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.



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