[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
ALIS
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