Potential energy functions: Optimisations
Some of our first optimisations are reported here rather than in the periodical literature. They supplement and improve our earlier work In which parameter fitting was done by trial and error. A more important aspect is that I try to pass on some of the know-how we have gained, in order to assist future users of the system.
KeywordsPotential Energy Function Enthalpy Difference Associate Parameter Tetrahedral Angle Periodical Literature
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