On Tue, Aug 15, 2006, David Mobley wrote:
>
> OK, I have a little more on that. FMNH is supposed to be a neutral
> radical, so one of the carbons has only three bonds. This is probably
> the origin of the problem, which leads me to two further questions:
>
> (1) Is there any way to deal with this in antechamber and any gaff
> atom type for it? If not,
I don't think that gaff has any parameters that represent a carbon
radical site.
> (2) If I do a Hartree-Fock 6-31G* calculation to calculate charges for
> FMNH in its radical form, will antechamber be able to handle RESP
> fitting?
It seems worth a try....RESP fitting, per se, should not depend on having a
closed-shell molecule. But the parsing of the Gaussian output file might
be fragile enough that it would fail. I would think you should give it a try.
...good luck...dac
[p.s.: I'm assuming that you now understand the origin of this earlier problem:
> >(2) Running antechamber on FMNH.mol2 gives an error about an odd
> >number of electrons,
If not, please re-ask.]
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Received on Wed Aug 16 2006 - 06:07:26 PDT
