Unstable water in tube

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1

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Hello all

I have tube of iron atoms, with a box of water in the tube. When I run a simulation using PME it performs as expected and takes the shape of the container. But when I perform the simulation using cut-offs what happens is the water ‘explodes’ through the tube and fills the whole simulation box. Why would turning PME off do that, and how can you not use PME and maintain realistic behaviour?

Thanks

2

Hi,

Are you sure that you are not disabling the periodic boundary conditions along with PME?

Happy simulating!
Artem