Method of information entropy for convergence assessment of molecular dynamics simulations

  title={Method of information entropy for convergence assessment of molecular dynamics simulations},
  author={Khaled Talaat and Benjamin Cowen and Osman Anderoglu},
  journal={Journal of Applied Physics},
The lack of a reliable method to evaluate the convergence of molecular dynamics simulations has contributed to discrepancies in different areas of molecular dynamics. In the present work, the method of information entropy is introduced to molecular dynamics for stationarity assessment. The Shannon information entropy formalism is used to monitor the convergence of the atom motion to a steady state in a continuous spatial domain and is also used to assess the stationarity of calculated… 


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  • P. Howell
  • Physics
    The Journal of chemical physics
  • 2012
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