[CP2K-user] [CP2K:12719] Thermostat individual molecules

[MD Simulation]

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
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