DEFINE_REGION

Section can be repeated.

Define arbitrary thermal region with distinct temperature controls. For thermostat regions, see section MOTION%MD%THERMOSTAT%DEFINE_REGION. Typically the settings should be the same. [Edit on GitHub]

Subsections

TFUNC

Keywords

DO_LANGEVIN
LIST
NOISY_GAMMA_REGION
TEMPERATURE
TEMP_TOL

Keyword descriptions

DO_LANGEVIN: logical = T 

Lone keyword: T

Usage: DO_LANGEVIN .TRUE.

Mentions: ⭐Langevin Dynamics

When ENSEMBLE is set to LANGEVIN, Controls whether the atoms in the thermal region should undergo Langevin MD. If not, then they will undergo NVE Born-Oppenheimer MD. [Edit on GitHub]

LIST: integer[ ]

Keyword can be repeated.

Usage: LIST {integer} {integer} .. {integer}

Mentions: ⭐Langevin Dynamics

Specifies a list of atoms belonging to the region. [Edit on GitHub]

NOISY_GAMMA_REGION: real = [fs^-1]

Usage: NOISY_GAMMA_REGION 4.0E-5

References: Khne2007

Special imaginary Langevin Friction term for Langevin Dynamics with noisy forces for the atoms in this region. When set, overrides the general value set by NOISY_GAMMA in the MOTION%MD%LANGEVIN section. When unset for a defined region, the general NOISY_GAMMA value applies. [Edit on GitHub]

TEMPERATURE: real = 0.00000000E+000 [K]

Usage: TEMPERATURE 5.0

Mentions: ⭐Langevin Dynamics

The temperature in K used to initialize the velocities of the atoms in this region. It overrides the value evaluated by the function defined in TFUNC section. [Edit on GitHub]

TEMP_TOL: real = 0.00000000E+000 [K]

Usage: TEMP_TOL 0.0

Maximum accepted temperature deviation from the target value for this region, which is defined by TEMPERATURE or evaluated with the function defined in TFUNC section. Default value is 0 that turns off rescaling. [Edit on GitHub]