[CP2K-user] Initial velocity of impinging molecule

[Marcella Iannuzzi]

Dear Amin, 

Use EXT_RESTART / RESTART_VEL having first generated a *.restart file where 
you have manually assigned the velocities to each atom.
With MOTION / MD /THERMAL_REGION you should be able to keep subsystems at 
different temperatures.
  
Regards
Marcella


On Wednesday, May 22, 2019 at 3:17:09 PM UTC+2, Amin wrote:
>
> Dear CP2K experts,
>
> My question may seem very trivial but considering that I'm very new to the 
> field of AIMD simulations with CP2K, I hope it can be bearable :)
>
> How can I specify the initial velocity of an impinging molecule (toward 
> the surface) while the rest of the system has zero initial velocity? 
> I'm trying to do AIMD and using a GLE thermostat. I do appreciate any 
> remark or advise.
>
> All the best,
>
> Amin
>
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