THERMOSTAT

Specify thermostat type and parameters controlling the thermostat. [Edit on GitHub]

Subsections

• AD_LANGEVIN
• CSVR
• DEFINE_REGION
• GLE
• NOSE
• PRINT

Keywords

• REGION

• TYPE

Keyword descriptions

REGION

Type: enum
Default: GLOBAL
Usage: REGION (GLOBAL|MOLECULE|MASSIVE|DEFINED|THERMAL|NONE)

Description: Determines the region each thermostat is attached to.

Valid values:

• GLOBAL Apply one thermostat to the whole system (default)

• MOLECULE Apply one thermostat to each molecule kind

• MASSIVE Apply one thermostat to each degree of freedom

• DEFINED Apply one thermostat to each defined region from THERMOSTAT/DEFINE_REGION

• THERMAL Apply one thermostat to each defined region from THERMAL_REGION/DEFINE_REGION

• NONE No thermostat is applied

[Edit on GitHub]

TYPE

Type: enum
Default: NOSE
Usage: TYPE NOSE

Description: Specify the thermostat used for the constant temperature ensembles.

Valid values:

• NOSE Uses the Nose-Hoover thermostat.

• CSVR Uses the canonical sampling through velocity rescaling.

• GLE Uses GLE thermostat

• AD_LANGEVIN Uses adaptive-Langevin thermostat

[Edit on GitHub]