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

Keyword descriptions

TIMECON_LANGEVIN: real = 1.00000000E+003 [fs]

Usage: timecon_langevin

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: real = 1.00000000E+003 [fs]

Usage: timecon_nh

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]