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: logical = F

Lone keyword: T

Usage: do_langevin_default .FALSE.

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. [Edit on GitHub]

FORCE_RESCALING: logical = F

Lone keyword: T

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]