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Border conditions on Molecular Dynamics Simulation

  1. Aug 10, 2011 #1
    I'm building a code for Molecular dynamics (in C).
    I'm employing Lennard Jones Potential, periodic border conditions and I integrate Newton's equations by making use of Verlet Integration.
    When I plot Time vs Energy graph, what I get isn't a constant! but when border condition are remove, then energy is conserved! What is happening?
    I appreciate any suggestion, thanks​
    The code is in the following link (border condition are in red):http://es.scribd.com/doc/62027867/Molecular-Dynamics
  2. jcsd
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