Job Steps In DMAREL - Intramolecular Geometry Setup Job Steps In DMAREL - Unit Cell and Defect Setup Main Page
Next: Job Steps In DMAREL - Short Range Potential Input: Restart Options Previous: Job Steps In DMAREL - Short Range Potential Input: Three-Body Interactions Contents: Contents Page

Torsion Input

This directive is only use by a four-body run.

TOHA

Operand types I F I I
Operand names ILABEL K4 S N


ILABEL is an integer label giving the index of the four-body bond type. The same label is used in the TORS directive. ILABEL must be 1 for the first four-body bond type, 2 for the second, and so on up to a maximum of MAXTOR. The analytic form of the potential is

where is the torsion angle in the crystal. is in eV. s is ±1.0. N is an integer which gives the periodicity of the torsion.

Job Steps In DMAREL - Intramolecular Geometry Setup Job Steps In DMAREL - Unit Cell and Defect Setup Main Page
Next: Job Steps In DMAREL - Short Range Potential Input: Restart Options Previous: Job Steps In DMAREL - Short Range Potential Input: Three-Body Interactions Contents: Contents Page