On Sat, Nov 12, 2016, Nehad Elsalamouny wrote:
> Total number of electrons: 163; net charge: 1
> INFO: Number of electrons is odd: 163
> Please check the total charge (-nc flag) and spin multiplicity (-m flag)
Antechamber only works on closed-shell molecules, with an even number of
electrons. You need to be sure that the molecular structure you are
presenting to antechamber is complete and correct. The "acdoctor" program
can help diagnose many problems. Without knowing more information, people on
the list won't be able to provide much help.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Nov 11 2016 - 17:30:04 PST
