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SPC water model Problem |
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| Aug14-12, 09:09 AM | #1 |
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SPC water model Problem
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)
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| Aug17-12, 02:56 PM | #2 |
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Did you check your units ?
Try to calculate the pot. energy without charges and see what you get. |
| Aug17-12, 03:00 PM | #3 |
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The other thing you can try is to fix the distance between both hydrogen atoms.
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