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Message 67: error - incorrect boundary condition in thbfrc

Three body forces in DL_POLY_2 are only permissible with cubic , orthorhombic and parallelepiped periodic boundaries. Use of other boundary conditions results in this error.

Action:
If nonperiodic boundaries are required, the only option is to use a very large simulation cell, with the required system at the centre surrounded by a vacuum. This is not very efficient however and use of a realistic periodic system is the best option.



W Smith 2003-05-12