samplchallenges / SAMPL6

Challenge inputs, details, and results for the SAMPL6 series of challenges
https://samplchallenges.github.io
MIT License
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Update main challenge reference input files with correct ionic strength #21

Closed andrrizzi closed 6 years ago

andrrizzi commented 6 years ago

In this PR:

@jmichel80, @Steboss a heads up that the buffer used for the octa acids experiments was made by mixing Na3PO4 and Na2HPO4 so the experimental ionic strength should be about 41mM, according to my calculations. If I remember correctly, you mentioned you were using an ionic strength of 60mM in a previous PR.

davidlmobley commented 6 years ago

Thanks, @andrrizzi .

@mrshirts - these should be final files.