Interface - Githubissues

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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Interface #77

Closed nasimanousheh closed 6 years ago

nasimanousheh commented 6 years ago

I changed the INTERFACE function. -The fraction_diameter is 0.1. More than 0.1 creates more gap between particles on the surface.
The energy is conserved and it is very close to the energy profile in the example.

jadhao commented 6 years ago

@nasimanousheh @kadupitiya I am getting ~270.877 as the total energy (the example file has 272.28); so we are off by 1 kT. Something is not right. f should be such that it is the same as before when ion_diameter was used as the lattice width

kadupitiya commented 6 years ago

@jadhao: I will test this, is it fine to use the provided job script without any change?

kadupitiya commented 6 years ago

@jadhao and @nasimanousheh : It is 270.877 in my test run as well.