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I was wondering whether you know if there is any sort of literature discussing whether periodic boundary conditions or spherical potentials could be better or worse for QM/MM or MM simulations, their impact in the dynamics... Any sort of material is welcome. What would you choose?

I know periodic boundary conditions are more broadly used but I want to know the pros of the spherical potentials too.

Thank you!

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    $\begingroup$ PBC avoids the issue of surface tension, which can be quite large on the small systems often simulated atomistically, but, perhaps you are interested in the surface tension of a droplet? Perhaps you are interested in droplets in general. PBC is necessary for Bulk property estimation $\endgroup$
    – Wesley
    Apr 7, 2022 at 18:16
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    $\begingroup$ I don't understand why you consider periodic boundary conditions incompatible with spherical potentials. Do you simply mean PBC vs vacuum boundaries? $\endgroup$
    – Hayden S
    Apr 14, 2022 at 5:02
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    $\begingroup$ This post appears to be abandoned. It can be reopened if OP addresses questions/suggestions from the comments. $\endgroup$
    – Tyberius ♦
    Sep 7, 2022 at 22:37

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