CONSTRAINT

Section specifying information regarding how to impose constraints on the system. [Edit on GitHub]

Subsections

Keywords

CONSTRAINT_INIT

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

Description: Apply constraints to the initial position and velocities. Default is to apply constraints only after the first MD step.

PIMD_BEADWISE_CONSTRAINT

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

Description: Apply beadwise constraints to PIMD.

ROLL_TOLERANCE

Type: real
Default: 1.00000000E-010 [internal_cp2k]
Aliases: ROLL_TOL, ROLL
Usage: ROLL_TOLERANCE

Description: Set the tolerance for the roll constraint algorithm.

SHAKE_TOLERANCE

Type: real
Default: 1.00000000E-006 [internal_cp2k]
Aliases: SHAKE_TOL, SHAKE
Usage: SHAKE_TOLERANCE

Description: Set the tolerance for the shake/rattle constraint algorithm.