VELOCITY_SOFTENING

A method to initialize the velocities along low-curvature directions in order to favors MD trajectories to cross rapidly over small energy barriers into neighboring basins. In each iteration the forces are calculated at a point y, which is slightly displaced from the current positions x in the direction of the original velocities v. The velocities are then updated with the force component F_t, which is perpendicular to N. N = v / |v|; y = x + delta * N; F_t = F(y) - ⟨ F(y) | N ⟩ * N; v’ = v + alpha * F_t [Edit on GitHub]

Keywords

• ALPHA

• DELTA

• STEPS

Keyword descriptions

ALPHA: real = 1.50000000E-001

Mixing factor used for updating velocities. [Edit on GitHub]

DELTA: real = 1.00000000E-001

Displacement used to obtain y. [Edit on GitHub]

STEPS: integer = 0

Number of softening iterations performed. Typical values are around 40 steps. [Edit on GitHub]