add charge on vertex - 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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Closed nasimanousheh closed 5 years ago

nasimanousheh commented 5 years ago

@jadhao and @kadupitiya

The charge and epsilon are added to the properties of vertex.
The electrostatic interaction between the charged walls is calculated in interface.cpp, since it is a part of interface.
An if condition is added in mdenergies.cpp, to skip the electrostatics calculations between ions and walls if there is no charge on the walls.