MD_NHC_LENGTH (.param)

Keyword type

Integer

Description

This keyword is used to control the length of Nosé-Hoover thermostat chains. A chain of Nosé-Hoover thermostats of a given length may be used to thermostat an NVT run or two separate chains (ions and cell) may be used to thermostat an NPT run.

This keyword is used only if MD_ENSEMBLE : NVT or NPT and MD_THERMOSTAT : Nosé-Hoover.

Default

5

Example

MD_NHC_LENGTH : 3

See Also:

MD_ENSEMBLE
MD_THERMOSTAT
CASTEP keyword glossary
CASTEP parameters keywords