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softmaterialslab / nanoconfinement-md

This code allows users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure.
Apache License 2.0
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salt concentration base on negative ions #139

Closed nasimanousheh closed 4 years ago

nasimanousheh commented 4 years ago

@jadhao and @kadupitiya In nano-hub, for 2 or 3 positive ion valencies, the predict using ML does not match with density profile, since in ML, the definition of salt concentration is based on negative ions (old version).

I changed the definition of salt concentration based on negative ions (back to old version) to make ML matches with simulation results.

jadhao commented 4 years ago

@nasimanousheh approved @kadupitiya can you double check and request a new install on the app please?

kadupitiya commented 4 years ago

@jadhao: Okay, Working on this. Nasim(@nasimanousheh) plotted this against ML results for +2 and it is a good match now. I will also check while I am installing it. Best, Kadupitiya.

kadupitiya commented 4 years ago

@jadhao and @nasimanousheh : I updated the app and it is published now. Please check it.