CONSTRAINT

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

Mentions: ⭐Geometry and cell optimization

Subsections

• COLLECTIVE
• COLVAR_RESTART
• CONSTRAINT_INFO
• FIXED_ATOMS
• FIX_ATOM_RESTART
• G3X3
• G4X6
• HBONDS
• LAGRANGE_MULTIPLIERS
• VIRTUAL_SITE

Keywords

• CONSTRAINT_INIT

• PIMD_BEADWISE_CONSTRAINT

• ROLL_TOLERANCE

• SHAKE_TOLERANCE

Keyword descriptions

CONSTRAINT_INIT

Type: logical
Default: F
Lone keyword: T
Usage: CONSTRAINT_INIT <LOGICAL>

Description: Apply constraints to the initial position and velocities. Default is to apply constraints only after the first MD step. [Edit on GitHub]

PIMD_BEADWISE_CONSTRAINT

Type: logical
Default: F
Lone keyword: T
Usage: PIMD_BEADWISE_CONSTRAINT <LOGICAL>

Description: Apply beadwise constraints to PIMD. [Edit on GitHub]

ROLL_TOLERANCE

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

Description: Set the tolerance for the roll constraint algorithm. [Edit on GitHub]

SHAKE_TOLERANCE

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

Description: Set the tolerance for the shake/rattle constraint algorithm. [Edit on GitHub]