constrain

Syntax

constrain boolean i j k

  • boolean = t or f

    t is true
f is faulse

  • i, j, k = real number

Examples

constrain f 1. 1. 0.
constrain t 0. 0. 1.

Description

The command decides whether and how a force constraint is added to the system. When boolean is t, the equivalent nodal/atomic force vector is projected onto the [ijk] direction such that they can only move along that direction, either in dynamic or quasistatic CAC simulations. The only exception is that the external force applied by the fix command and the random force \Theta(t) in Langevin dynamics can be along any direction.

Note that the direction is with respect to the simulation cell. For example, the second example projects the force vector onto the z axis of the simulation cell.

None.

update_force.f90

Default

constrain f 0. 0. 1.