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

Thomas Kühne tku... at gmail.com
Mon Jan 6 09:56:12 UTC 2020

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. 


> Am 05.01.2020 um 16:50 schrieb MD Simulation <mdsimula... 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
tdku... at mail.upb.de

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