On Tue, Oct 06, 2015, Atila Petrosian wrote:
>
> Should I use -nc in antechamber?
You need to use this flag whenever the charge is different from zero.
> Info: Bond types are assigned for valence state 5 with penalty of 1
This is for information only, and can probably be ignored. But, as
always, you should examine by hand the atom types and charges generated by
antechamber: it is largely reliable, but will not always make the correct
assignments.
....dac
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Received on Mon Oct 05 2015 - 20:00:03 PDT
