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box_walls
Julien Steffen edited this page May 3, 2023
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1 revision
box_walls [3 values]
Activates a calculation in a box with hard walls. Atoms reaching the side of the box are reflected back by inversion of their momentum vectors. Only orthogonal boxes are currently possible. The box dimensions must be given in Angstroms.
Example:
box_walls 20.0 20.0 30.0
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