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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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Closed nasimanousheh closed 4 years ago

nasimanousheh commented 4 years ago

@jadhao and @kadupitiya I added a folder (examples/for_debug/from.nasim) with more examples. README.dat is updated.

for symmetric ions (-d 0.714 -a 0.714):

The total potential energy in lammps is -105.021 KbT, in inhouse is -104.71 KbT for asymmetric ions (-d 0.474 -a 0.627):
The total potential energy in lammps is -145.211 KbT, in inhouse is -148.85 KbT