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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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add wall energy contribution in lammps #108

Closed nasimanousheh closed 5 years ago

nasimanousheh commented 5 years ago

@jadhao and @kadupitiya I added two comments in in.lammps.template to add the contribution of energies (between walls and ions) to the total energy of the system. -I changed dt = 0.001. In NanoconfinementMd.cpp the dt=0.005 by default. We may need to change it. The results of energies and densities for 1ns are compared and available in "app_lammps" folder in IU box.

jadhao commented 5 years ago

@nasimanousheh please add the 1ns data to the examples folder, and remove the existing data in the examples folder as that is not up-to-date