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Improvement on custom mixing rules #12

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emarinri opened this issue Feb 19, 2019 · 0 comments
Open

Improvement on custom mixing rules #12

emarinri opened this issue Feb 19, 2019 · 0 comments
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Energy evaluation Type: Enhancement

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@emarinri
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For the custom mixing rule, it would be good to allow for Aij and Bij coefficients, in addition to sigma and epsilon. It will enable purely repulsive, purely attractive, or some balance of the two. I think, then, we should be able to model WCA potential as well.
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Energy evaluation Type: Enhancement
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@emarinri @jshahOSU