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

[Teodoro Laino]

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  
rewriting..
Be patient ;-)

Teo

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.
>
>
> >