[CP2K-user] [CP2K:18293] Gas/Surface Collisions

'alis' via cp2k cp2k at googlegroups.com
Sat Jan 7 07:05:02 UTC 2023

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


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