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Orthorhombic periodic boundaries (IMCON=2)

The orthorhombic cell is also a common periodic boundary, which closely resembles the cubic cell in use. In DL_POLY_2 the cell is defined with principle axes passing through the centres of the faces. For an orthorhombic cell with sidelengths D (in X-direction), E (in Y-direction) and F (in Z-direction), the cell vectors appearing in the CONFIG file should be: (D,0,0); (0,E,0); (0,0,F). Note the origin of the atomic coordinates is the centre of the cell.

The orthorhombic boundary condition can be used with the Ewald summation method.

 

ortho.jpg (13700 bytes)

The orthorhomic MD cell.



W Smith 2003-05-12