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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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Contact density bins added #94

Closed kadupitiya closed 5 years ago

kadupitiya commented 5 years ago

@jadhao: PR for contact density binning.

kadupitiya commented 5 years ago

@jadhao: Please check the changes and let me know. Thanks

jadhao commented 5 years ago

@kadupitiya things look ok to me. However, can you send a results for contact value density for say the default parameters. we have some old data from @nasimanousheh who can see if things are roughly the same; the sterics are little different, but at least there should be some confirmation.

kadupitiya commented 5 years ago

@jadhao and @nasimanousheh: I am attaching density profiles and energy file for this update with following parameters [(default):] time aprun -n 4 -d 16 ./md_simulation_confined_ions -Z 3 -p 1 -n -1 -c 0.5 -d 0.714 -S 1000000

data.zip

PS: I have more data if you need.

jadhao commented 5 years ago

@kadupitiya approving

jadhao commented 5 years ago

@nasimanousheh what was the contact density you got from your past simulations for the default system -Z 3 -p 1 -n -1 -c 0.5 -d 0.714 -S 1000000, its ok if d was 0.553 nm?