Files
lammps/src/USER-DRUDE
2020-10-21 16:45:30 -04:00
..
2020-09-21 18:05:57 +02:00

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.
Contributors: Kateryna Goloviznina, Zheng Gong.