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: real = 1.00000000E+000 : Specify the annealing coefficient [Edit on GitHub]

PROJ_VELOCITY_VERLET: logical = T 

Lone keyword: T

Usage: PROJ_VELOCITY_VERLET

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: logical = F 

Lone keyword: T

Usage: SD_LIKE

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