Radial Distribution Function (RDF) Calculation in LAMMPS

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  • เผยแพร่เมื่อ 26 ก.ย. 2024
  • The "compute rdf" command define a computation that calculates the radial distribution function (RDF) and the coordination number for a group of atoms. Both are calculated in histogram form by binning pairwise distances into Nbin bins from 0.0 to the maximum force cutoff which can be manipulated by user.
    learn more: lammpstube.com

ความคิดเห็น • 4

  • @abidullah8868
    @abidullah8868 6 หลายเดือนก่อน

    sir when i calculated rdf by lammps the peak for some atoms are very high especially for those atoms which concentration is low, sir how i could decrease the peak value. thank you so much sir

  • @abidullah8868
    @abidullah8868 10 หลายเดือนก่อน

    hope this massage will find you in good health, i am facing problem related to RDF, i am simulating epoxy resin model using lammps, my system consists of C,N,O,H, i want to find out inter atomic distance between C---C, N--C, C---H using rdf, but distance which i get from rdf are larger than the inter atomic distance, my force field is oplass force field, i also try rerun method but still the problem is not solved
    any help will make my lifesave.
    thank you
    your sincerely
    Abid

    • @lammpstube
      @lammpstube  9 หลายเดือนก่อน

      Hi!
      This problem can be caused by various MD simulation settings. But, improper atomic modeling of epoxy or improper choice of force field can be one of the most important cases.

    • @abidullah8868
      @abidullah8868 9 หลายเดือนก่อน

      thank you so much for your reply i solve the problem it is due to special bond, but is it possible to added atoms in vmd, please let me know thanks@@lammpstube