FEYNMAN HIBBS LENNARD JONES

iRASPA / RASPA2

Classical molecular simulation code

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FEYNMAN HIBBS LENNARD JONES #1

Closed shaochenzhang closed 3 years ago

shaochenzhang commented 5 years ago

what is the mixrule when i use FEYNMAN HIBBS LENNARD JONES to calculate E/P? The manual says :Jorgensen or Lorentz-Berthelot only used for Lennard-Jones

dubbelda commented 3 years ago

The Feyman-Hibbs model is a model for hydrogen to take QM effects into account. There is no unique mixing rule, as it is developed for pure hydrogen.