The CP2K project : input section CONSTRAINT

Section CONSTRAINT

Index of all sections. This section is located at __ROOT__%MOTION%CONSTRAINT.

Section specifying information regarding how to impose constraints on the system. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

SHAKE_TOLERANCE
SHAKE_TOLERANCE
Set the tolerance for the shake/rattle constraint algorithm.
This optional keyword expects a real. Default unit: [internal_cp2k], default value: 9.9999999999999995E-07 internal_cp2k
variants: SHAKE_TOL, SHAKE
ROLL_TOLERANCE
ROLL_TOLERANCE
Set the tolerance for the roll constraint algorithm.
This optional keyword expects a real. Default unit: [internal_cp2k], default value: 1.0000000000000000E-10 internal_cp2k
variants: ROLL_TOL, ROLL
CONSTRAINT_INIT
CONSTRAINT_INIT
Apply constraints to the initial position and velocities. Default is to apply constraints only after the first MD step.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


Back to the CP2K homepage or the latest version of this manual