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Steven J. Plimpton authoredSteven J. Plimpton authored
Modify_kspace.txt 770 B
"Higher level section"_Modify.html - "LAMMPS WWW Site"_lws - "LAMMPS
Documentation"_ld - "LAMMPS Commands"_lc :c
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Kspace styles :h3
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 1st timestep of a run
compute: every-timestep computation
memory_usage: tally of memory usage :tb(s=:)