[CP2K-user] [CP2K:18297] Re: Gas/Surface Collisions

[Marcella Iannuzzi]

Dear Alis 

You should initialise the particle velocities  explicitly from input file 
CP2K_INPUT <https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT.html> / 
FORCE_EVAL 
<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL.html> / 
SUBSYS 
<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html>
 / VELOCITY 
<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/VELOCITY.html>
Kind regards
Marcella

On Saturday, January 7, 2023 at 8:05:02 AM UTC+1 alis wrote:

> Dear CP2K users
> I want to study gas/surface collisions. Initially the equilibration of the 
> slab was performed at the temperature of interest using NVT ensemble with 
> Noose Hoover Thermostat and would now further like to study the collision 
> of a gas molecule with the surface. Please suggest how to initiate thermal 
> and additional  kinetic energy trajectories with different impact angles to 
> study collisions dynamics. 
>
> Thanks in advance
>
> ALIS
>

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