Section CONSTRAINT

• Section specifying information regarding how to impose constraints on the system.

• Section path: CP2K_INPUT / MOTION / CONSTRAINT

• This section cannot be repeated and cannot be optional.

• Subsections

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

• Keywords

  • CONSTRAINT_INIT
  • ROLL_TOLERANCE
  • SHAKE_TOLERANCE

• Keyword descriptions

  CONSTRAINT_INIT
  	CONSTRAINT_INIT <LOGICAL>
  	Apply constraints to the initial position and velocities. Default is to apply constraints only after the first MD step.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ROLL_TOLERANCE
  	ROLL_TOLERANCE <REAL>
  	Set the tolerance for the roll constraint algorithm.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-10
  	Default unit: [internal_cp2k]
  	Alias names for this keyword: ROLL_TOL, ROLL

  SHAKE_TOLERANCE
  	SHAKE_TOLERANCE <REAL>
  	Set the tolerance for the shake/rattle constraint algorithm.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06
  	Default unit: [internal_cp2k]
  	Alias names for this keyword: SHAKE_TOL, SHAKE