29 lines
1.2 KiB
Plaintext
29 lines
1.2 KiB
Plaintext
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
|