[CP2K-user] Thermostat individual molecules

MD Simulation mdsimula... at gmail.com
Sun Jan 5 15:50:42 UTC 2020


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,
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