lammps

History

Axel Kohlmeyer d4d5f241eb use improper style fourier instead of non-existing style opls		2019-09-17 14:48:58 -04:00
..
butane	update example logfiles for USER-DRUDE package	2018-12-10 11:04:52 -05:00
ethanol	update example logfiles for USER-DRUDE package	2018-12-10 11:04:52 -05:00
swm4-ndp	update example logfiles for USER-DRUDE package	2018-12-10 11:04:52 -05:00
toluene	use improper style fourier instead of non-existing style opls	2019-09-17 14:48:58 -04:00
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)