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Maybe a change in the default Coulomb constant could be good. #14

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esguerra opened this issue Mar 28, 2018 · 2 comments
Open

Maybe a change in the default Coulomb constant could be good. #14

esguerra opened this issue Mar 28, 2018 · 2 comments

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@esguerra
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Hej,

Food for thought.

At the moment and since the beginning we've been using a default Coulomb constant which deviates from the experimental value of 332.06371 kcal/mol Å e^-2

It might be good to think about changing the default value.
Some interesting reading as to why it might be a good change in the link below.

http://dx.doi.org/10.1007/s10822-016-9977-1

@acmnpv
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acmnpv commented Mar 28, 2018

Hej,
thanks for the linked article.
I will think about it, could you add it to the list for things that need to be considered for a new release?

@esguerra
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esguerra commented Mar 28, 2018

sure. markdown list updated now.

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