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Boundary Conditions

DL_POLY_2 will accommodate the following boundary conditions:

  1. None e.g. isolated polymer in space.
  2. Cubic periodic boundaries.
  3. Orthorhombic periodic boundaries.
  4. Parallelepiped periodic boundaries.
  5. Truncated octahedral periodic boundaries.
  6. Rhombic dodecahedral periodic boundaries.
  7. Slab (x,y periodic, z nonperiodic).
  8. Hexagonal prism periodic boundaries.

These are describe in detail in Appendix B.

Note: DL_MULTI has only been tested in parallelepiped periodic boundary conditions. The author of DL_MULTI cannot guarantee that the other boundary conditions in DL_POLY_2 will work.


W Smith 2003-05-12