| 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
| | | |