[CP2K-user] How to set the initial molecular velocity？

[Marcella Iannuzzi]

Dear Tlyer,

One way to achieve this is to prepare the system with some MD run at a 
desired temperature.
Then you restart the MD from the generated .restart file, where you have ad 
hoc modified the velocities of the atoms that you want to accelerate.
Obviously in the EXT_RESTART section the restarting of velocities has to be 
activated. 

Kind regards
Marcella



On Sunday, October 18, 2020 at 2:17:09 PM UTC+2 ts... at gmail.com wrote:

> Dear users：
>     
> Recently,i read a paper refers to a  molecule with a setted velocity  
> colliding with a air-water interface.  So i am confused  with the velocity 
> setting . If i want give a velocity for my one molecule ,which session 
> should i place the keyword in ? And what else important settings i should 
> focus . 
>
> thanks！
> Tlyer
>
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