The DIELECTRIC package provides several solvers for computing surface induced charges
at the interface between two media with different dielectric constants:

  * the boundary element solver using the GMRES algorithm (fix polarize/bem/gmres),
  * the boundary element solver using the successive overelaxation algorithm (fix polarize/bem/icc),
  * the direct optimization of an energy functional (fix polarize/functional).

The interfaces can be immobile (for example, graphene layers in contact with water),
or mobile (for example, dielectric colloids in a solvent).

See the header of the source files for more details on the references of the methods.

The DIELECTRIC package was created by Trung Nguyen while at Northwestern.
Questions can be addressed to Trung Nguyen (ndactrung@gmail.com).

* Citation

Please cite the following paper if you use the code for your publications

T. D. Nguyen, H. Li, D. Bagchi, F. J. Solis, M. Olvera de la Cruz,
"Incorporating surface polarization effects into large-scale coarse-grained
Molecular Dynamics simulation", Computer Physics Communications 241, 80--91 (2019).

* Examples

Example input scripts and data files can be found under examples/PACKAGES/dielectric:

mpirun -np 8 ../../../src/lmp_mpi -in in.confined
