DEFINE_REGION

Section can be repeated.

This section provides the possibility to define arbitrary region [Edit on GitHub]

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 [Edit on GitHub]

TEMP_TOL: real = 0.00000000E+000 [K]

Usage: temp_tol 0.0

Maximum accepted temperature deviation from the expected value for this region. If temp_tol=0 no rescaling is performed [Edit on GitHub]