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Message 456: error - core and shell in same rigid unit

It is not sensible to fix both the core and the shell of a polarisable atom in the same molecular unit. Consequently DL_POLY_2 will abandon the job if this is found to be the case.

Action:
Locate the offending core-shell unit (there may be more than one in your FIELD file) and release the shell (preferably) from the rigid body specification.



W Smith 2003-05-12