MD_THERMOSTAT (.param)

Keyword type

String

Description

This keyword determines the thermostat used for a molecular dynamics calculation. Available options are:

• Nose-Hoover
• Langevin

This parameter is used only if MD_ENSEMBLE : NVT.

Default

The default value for this parameter is Nose-Hoover.

Example

MD_THERMOSTAT : Langevin

See Also:

MD_ENSEMBLE
CASTEP keyword glossary
CASTEP parameters keywords