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

[Nam Tran]

Dear Prof. Thomas and Chase,

I have a little confuse about the tag MD/THERMOSTAT/DEFINE_REGION. If some 
atoms are not listed in the region does it mean those atom are just simply 
follow the the Newtonian EOM?. In addition, what is the meaning of setting 
DEFINED in the tag MD/THERMOSTAT/REGION?

Regards
Nam
On Monday, 6 January 2020 at 11:19:24 pm UTC+11 tkuehne wrote:

> 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 <mdsi... 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>:
>>
>> 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
>> +49/(0)5251/60-5726 <+49%205251%20605726>
>>
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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
> +49/(0)5251/60-5726 <+49%205251%20605726>
>
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