Periodic Boundaries in Molecular Dynamics Simulations

  • Thread starter sqljunkey
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sqljunkey
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In molecular dynamics people use periodic boundaries to confine particles being simulated. I read here that they are used to simulate large "infinite" particle systems. How can I know that the periodic boundary is simulating actual molecular outcomes for a finite particle system that had a large number of atoms?

In other words, is there a way to find how large my particle system has to be to replicate the same outcome that I would get for a periodic system?
 

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BvU
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One thing you can do is let the experiment decide !
 
  • #3
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In molecular dynamics people use periodic boundaries to confine particles being simulated. I read here that they are used to simulate large "infinite" particle systems. How can I know that the periodic boundary is simulating actual molecular outcomes for a finite particle system that had a large number of atoms?

In other words, is there a way to find how large my particle system has to be to replicate the same outcome that I would get for a periodic system?
Redo the calculation with double the size system and see how the answers compare.
 

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