[CP2K-user] [CP2K:12725] Thermostat individual molecules

[Thomas Kühne]

Nope, this has nothing to do with that, it is to specifies to how many 
degrees of freedom the thermostat is coupled. If I recall it correctly 
GLOBAL means 3 DOF of the whole system and MASSIVE to all 
3N DOF. MOLECULE should be 3 per molecule, which for a QS 
calculations, where a molecule is identical to an atom shouldn’t be 
much different from MASSIVE. I personally don’t see any reason for 
GLOBAL anymore and always use MASSIVE and control if I would 
like to access dynamic or mere static equilibrium properties via the 
corresponding time constant. 

Cheers, 
Thomas

> Am 06.01.2020 um 11:42 schrieb MD Simulation <mdsimula... at gmail.com>:
> 
> Thanks Thomas!
> 
> What setting would I use for MD/THERMOSTAT/REGION?  Would it still be GLOBAL or would it be MOLECULE?
> 
> On Monday, January 6, 2020 at 4:56:14 AM UTC-5, tkuehne wrote:
> Dear Chase, 
> 
> IMHO there are two ways to do that: 
> (i) use THERMOSTAT/DEFINE_REGION to thermostat your surface. However, in that 
> case you have to specify SUBSYS/VELOCITIES to assign the velocities of your 
> molecule by hand or restarting them … 
> (ii) Use MD/THERMAL_REGION/DEFINE_REGION, to define the surface AND your 
> molecule, as well as their respective temeratures. However, this way you can only 
> specify LAGEVIN for the surface and NVE for the molecule, which should be good enough. 
> 
> Cheers, 
> Thomas
> 
>> Am 05.01.2020 um 16:50 schrieb MD Simulation <mdsi... at gmail.com <javascript:>>:
>> 
>> Hi,
>> 
>> I need to run a simulation of a molecule being shot at a surface.  I'd like to do two things: 1) thermostat the surface and 2) assign a specific velocity to the small molecule.
>> 
>> I see in the MD/THERMOSTAT section, there is a keyword REGION...is this what I would want to do?
>> 
>> If anyone has some ideas, I would appreciate it! 
>> 
>> Thanks for the help,
>> Chase
>> 
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> 
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> td... at mail.upb.de <javascript:>
> +49/(0)5251/60-5726
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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