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lammps/examples/USER/drude
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Julien Devemy a5b65c1af4 Mods for extra/special/per/atom and add toluene 2017-08-31 15:03:04 +02:00
..
butane git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13729 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-27 14:57:19 +00:00
ethanol git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13729 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-27 14:57:19 +00:00
swm4-ndp git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13729 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-27 14:57:19 +00:00
toluene Mods for extra/special/per/atom and add toluene 2017-08-31 15:03:04 +02:00
README Mods for extra/special/per/atom and add toluene 2017-08-31 15:03:04 +02:00

README 

Example simulations of polarizable systems using Drude oscillators
==================================================================

Each example comes in two versions for demonstrating the use of
Nosé-Hoover or Langevin thermostats.

* `butane` -- simulation in NVT ensemble with Thole damping

* `toluene` -- simulation in NVT ensemble with Thole damping and
use of the `extra/special/per/atom` keyword

* `ethanol` -- simulation in NpT ensemble with Thole damping

* `swm4-ndp` -- 4-site rigid water model in NpT ensemble (no Thole
damping)