[DFTB-Plus-User] Fixed Charge Question

Mandelle Danser mdanser at nd.edu
Fri Mar 26 16:26:07 CET 2010


I have a system that has one molecule as an anion and one as a cation.  I
was hoping to have them start out in an MD simulation having charges that
reflect this so that they can possibly interact the way they are predicted
to.  Is this possible?
Thank you.
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