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Re: BAD DELOCALIZED COORDINATES
Adding extra coordinates with NONVDW has no effect on the pysics of the process, but it helps FF build appropriate delocalized coordinates.
It works like this: assuming you have a surface with 8 atoms (numbered 1 through 8) and that the atom you want to adsorb a benzene (12 atoms, numbered 9 therough 20), you may build new non-physical bonds with:
FF then takes the original bonds it could find (e.g. between 1 and, 1 and 4. etc...), adds the new bonds, computes all possible angles and dihedrals defined by ALL bonds, and builds DLCs with these coordinates.
Tue Feb 8 '11 3:25pm
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