On Tue, Jan 01, 2019, Mohammad Salem wrote:
>
> (2) I get complaints from tleap regarding atom types.
> Here is part of the tleap message:
> -------------------------
> +Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported
> +---Tried to superimpose torsions for: *-NB-FE-*
> +--- With Sp2 - Sp0
> +--- Sp0 probably means a new atom type is involved
> +--- which needs to be added via addAtomTypes
> -------------------------
This is just an informational message, but does indicate that you will
need to define the FE atom via addAtomTypes. This is only really
important if you plan to do QM/MM.
Others will have to address the charge question.
...dac
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Received on Wed Jan 02 2019 - 06:00:04 PST
