On Wed, Nov 01, 2017, Shilpa Gupta wrote:
> I have used the Pdb file generated from xleap to generate the molecule
> PF6-. After this i have run antechamber with the command as
> antechamber -i pf6.pdb -fi pdb -o pf6.mol2 -fo mol2
>
> This gives an error message
> For atom[1]:P1, the best APS is not zero, bonds involved by this atom are
> frozen
I don't think antechamber is parameterized for hypervalent molecules like
PF6-. You may wish to consult what others have done (e.g. try a Google
search on "phosphorus hexafluoride force field"), or go through the steps
by hand.
....dac
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Received on Wed Nov 01 2017 - 14:30:03 PDT
