20 lines
670 B
Plaintext
20 lines
670 B
Plaintext
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)
|
|
|
|
* `ethylene_glycol` -- simulation in NpT ensemble with Thole
|
|
and Tang-Toennies damping and with Nosé-Hoover thermostat
|
|
|