[CP2K:293] Re: temperature monitor and thermostat regions

Teodoro Laino teodor... at gmail.com
Mon Sep 24 05:16:59 UTC 2007

hi Axel,

I'm working on that.. in general on thermostats during these days.  
But since this part of the code is pretty old is requiring some deep  
Be patient ;-)


On 24 Sep 2007, at 02:49, Axel wrote:

> 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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