Simulation failed with any negative ion valency other than -1

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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Simulation failed with any negative ion valency other than -1 #118

Open vijayakrishna23 opened 5 years ago

vijayakrishna23 commented 5 years ago

Simulation fails when Negative ion valency (e) is set to -2 or -3. Simulation runs fine when the Negative ion valency is set to -1 but fails with other values (-2 and -3) even when other parameters are changed from the pre-set ones.

nasimanousheh commented 5 years ago

What are the parameters (salt concentration, cation and anion diameter) you choose? If you choose the cation diameter less than 0.4 nm and anion diameter less than 0.6 nm with concentration less than 1.0 M, it will work. You can go to nanoconfinement app in https://nanohub.org/ to see the optimal parameters to run the simulation.

vijayakrishna23 commented 5 years ago

I couldn't set the salt concentration to be 0.1. The minimum I can set is 0.3.