THERMAL_REGION

References: Kantorovich2008, Kantorovich2008b

Define regions where different initialization and control of the temperature is used. When MOTION%MD%ENSEMBLE is set to LANGEVIN, this section controls if the atoms defined inside and outside the thermal regions should undergo Langevin MD or NVE Born-Oppenheimer MD. The theory behind Langevin MD using different regions can be found in articles by Kantorovitch et al. listed below. [Edit on GitHub]

Subsections

• DEFINE_REGION
• PRINT

Keywords

• DO_LANGEVIN_DEFAULT

• FORCE_RESCALING

Keyword descriptions

DO_LANGEVIN_DEFAULT

Type: logical
Default: F
Lone keyword: T
Usage: DO_LANGEVIN_DEFAULT .FALSE.

Description: If ENSEMBLE is set to LANGEVIN, controls whether the atoms NOT defined in the thermal regions to undergo langevin MD or not. If not, then the atoms will undergo NVE Born-Oppenheimer MD.

Mentions: ⭐Langevin Dynamics

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FORCE_RESCALING

Type: logical
Default: F
Lone keyword: T

Description: Control the rescaling ot the velocities in all the regions, according to the temperature assigned to each reagion, when RESTART_VELOCITY in EXT_RESTART is active.

[Edit on GitHub]