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SPC water model Problem

  1. Aug 14, 2012 #1
    Hello, I wrote program Monte-Carlo to calculate potential energy of SPC water molecule. But I've got a problem with energy. In all the publications reported value of the energy is 45-48 kJ/mol. However, my program calculate the value of energy significantly higher (50000 KJ/mol). I don't include relative permittivity (epsr=1). I don't know where is the mistake (my model -soft sphere sphere with three charges immersed in the sphere, or my program is wrong). I include file with program written in pascal (object Delphi)
     

    Attached Files:

  2. jcsd
  3. Aug 17, 2012 #2
    Did you check your units ?
    Try to calculate the pot. energy without charges and see what you get.
     
  4. Aug 17, 2012 #3
    The other thing you can try is to fix the distance between both hydrogen atoms.
     
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