AD_LANGEVIN

References: Jones2011

Parameters of the adaptive-Langevin thermostat. Known to work with NVT ensemble, but not tested with other ensembles. Also tested with FIXED_ATOMS constraints, but may not work with other constraints (restraints should be OK, but haven’t been well tested) [Edit on GitHub]

Subsections

• CHI
• MASS

Keywords

• TIMECON_LANGEVIN

• TIMECON_NH

Keyword descriptions

TIMECON_LANGEVIN

Type: real
Default: 1.00000000E+003 [fs]
Usage: timecon_langevin

Description: Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.

[Edit on GitHub]

TIMECON_NH

Type: real
Default: 1.00000000E+003 [fs]
Usage: timecon_nh

Description: Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.

[Edit on GitHub]