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]
- DO_LANGEVIN_DEFAULT: logical = F
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]