VEL_CONTROL

Setup parameters to control the velocity during a BAND MD run. [Edit on GitHub]

Keywords

• ANNEALING

• PROJ_VELOCITY_VERLET

• SD_LIKE

Keyword descriptions

ANNEALING

Type: real
Default: 1.00000000E+000

Description: Specify the annealing coefficient [Edit on GitHub]

PROJ_VELOCITY_VERLET

Type: logical
Default: T
Lone keyword: T
Usage: PROJ_VELOCITY_VERLET

Description: Uses a Projected Velocity Verlet instead of a normal Velocity Verlet. Every time the cosine between velocities and forces is < 0 velocities are zeroed. [Edit on GitHub]

SD_LIKE

Type: logical
Default: F
Lone keyword: T
Usage: SD_LIKE

Description: Zeros velocity at each MD step emulating a steepest descent like (SD_LIKE) approach [Edit on GitHub]