Files
lammps/src/USER-DRUDE
2021-03-28 22:22:13 -04:00
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2021-02-15 15:05:40 +01:00

This package implements Drude oscillator methods for simulating
polarizable systems in LAMMPS. The package provides the following
features:

* tagging particles as cores or Drude particles
* thermostating the Drude oscillators at a distinct temperature
using Langevin or Nosé-Hoover thermostats
* computation of the atom and dipole temperatures
* damping induced dipole interactions using Thole's function
* charge-dipole damping using Tang-Toennies function

See the file doc/drude_tutorial.html for getting started.

There are auxiliary tools for using this package in tools/drude.

There are example scripts for using this package in examples/USER/drude.

The person who created this package is Alain Dequidt at the
Chemistry Institute of Clermont-Ferrand, Clermont University, France
(alain.dequidt at uca.fr). Contact him directly if you have questions.
Co-authors: Julien Devémy, Agilio Padua (ENS de Lyon).
Contributors: Kateryna Goloviznina, Zheng Gong (ENS de Lyon).