MD_ION_T (.param)

Keyword type

Real

Description

This keyword is used to set the relevant MD thermostat parameters, for example Nosé-Hoover thermostat mass or Langevin damping time.

This keyword is used only if MD_ENSEMBLE = NVT or NPT.

Default

10 × MD_DELTA_T if MD_THERMOSTAT : Nosé-Hoover

100 × MD_DELTA_T if MD_THERMOSTAT : Langevin

Example

MD_ION_T : 0.5 ps

See Also:

MD_ENSEMBLE
MD_DELTA_T
MD_THERMOSTAT
CASTEP keyword glossary
CASTEP parameters keywords