3.12. Kspace styles — LAMMPS documentation

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# 3.12. Kspace styles

Classes that compute long-range Coulombic interactions via K-space representations (Ewald, PPPM) are derived from the KSpace class. New styles can be created to add new K-space options to LAMMPS.

Ewald.cpp is an example of computing K-space interactions.

Here is a brief description of methods you define in your new derived class. See kspace.h for details.

init | initialize the calculation before a run
setup | computation before the first timestep of a run
compute | every-timestep computation
memory_usage | tally of memory usage