Files
lammps/src/ELECTRODE
2024-09-25 22:01:42 -04:00
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2024-03-05 09:58:27 +01:00
2024-09-25 22:01:42 -04:00

This package provides the "fix electrode/*" commands which can be used in a
LAMMPS input script. These fixes implement the constant potential method, which
minimizes the energy of electrodes as a function of atom charges at given
electric potentials or electrode charges.

See the doc page for the fix electrode/conp command to get started.  There are
example scripts for using this package in examples/PACKAGES/electrode.

This package uses an external library in lib/electrode which must be compiled
before making LAMMPS. For a CMake build, the location of the LAPACK library
should be linked automatically. Alternatively, the "USE_INTERNAL_LINALG" option
can be used to enable the bundled library. See the doc page on "Packages with
extra build options" for more information.

The primary people who created this package are Ludwig Ahrens-Iwers, Shern Tee
(s.tee@griffith.edu.au) and Robert Meißner (robert.meissner@tuhh.de). Contact
them directly if you have questions.