uncharged surface ( with in-house and lammps) and charged surface (with lammps)

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

In both lammps and in-house, I added i as a variable in command to the run the simulation:

In in-house, the user can only choose -i 0.0 since the in-house simulates the uncharged surfaces. -In lammps, they can choose i=0.0 to i=-0.01 to simulate charged and uncharged surfaces. -README is updated.