One trick I am working with right now, is to have
- periodic boundary conditions only xy
- remove the COM motion of the water and the graphite separately. The COM
motion is now removed only in the xy direction, so they are free to move in z.
- put the surface (your graphite) at coordinate 0
- enab
Dear gmx-users,
It is known that if system have an absolute reference, the removal of
COM could lead to artifacts. However, for instance, when one water
slab adsorbs on a freezed, infinite graphite surface, the COM motion
is still free in x or y direction, and subsequently leads to net flows
durin
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