lammps/src/USER-DRUDE7edb294b447clammm-devel
lammps/src/USER-DRUDE
7edb294b447clammm-devel
USER-DRUDE
USER-DRUDE
README
README
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
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 univ-bpclermont.fr). Contact him directly if you have questions. Co-authors: Julien Devémy, Agilio Padua.
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