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Message 90: error - system total electric charge nonzero

In DL_POLY_2 a check on the total system charge will result in an error if the net charge of the system is nonzero. (Note: In DL_POLY_2 this message has been disabled. The program merely prints a warning stating that the system is not electrically neutral but it does not terminate the program - watch out for this.)

Action:
Check the specified atomic charges and their populations. Make sure they add up to zero. If the system is required to have a net zero charge, you can enable the call to this error message in subroutine SYSDEF.



W Smith 2003-05-12