The minimum image convention in molecular dynamics can be stated as:

A particle in the central square must not interact with one of its neighbors in the central square and an image of this neighbor in one of the replicas at the same time but only with the closer one.

  • What is the basis for this convention? In other words, what is the problem with a central atom seeing another atom from both the image and the central box?

If I look at the simulation box as just part of an infinite bulk material, then I should be able to take the cutoff radius as large as I like, no matter how many images of an atom are seen.

  • $\begingroup$ Sure, you are able to take the cutoff radius as large as you like, but still you must take it, and that's how it is done. $\endgroup$ – Ivan Neretin Oct 13 '17 at 4:28
  • 2
    $\begingroup$ MIC is used to prevent extensive calculation for pairwise interactions, and double counting. For VdW-forces you can assume that no significant artefacts are introduced by using a sufficiently large cut-off (~ 1 nm). For electrostatics you might need to take in to account some long-range forces. $\endgroup$ – Bdrs Oct 13 '17 at 9:54
  • $\begingroup$ Thanks for the comments. My main question is: what is wrong with an atom both from the image and in the actual box? $\endgroup$ – Ali Oct 18 '17 at 10:03

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