We don't have the default parameters for B atom.
Maybe you should compute the charge information (e.g. RESP charge) via
QM method.
After that generate the charged mol2 file by antechamber with -dr n option.
On 9/12/24 17:01, 홍종희 via AMBER wrote:
> Hi all
>
>
>
> My name is Jong hui Hong
>
>
>
> while I'm doing MD simulation of my protein-ligand complex with AMBER
>
>
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> I got following error in antechamber running
>
>
>
> No Gasteiger parameter for atom (ID: 3, Name: B1, Type: DU)
>
>
>
> It seems that the problem is because atom B is not there in predifiend atom type definition
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>
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> Is there any other way to generate this kind of atom type manually?
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>
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> Thanks in advance
>
>
>
> Regards
>
>
>
> Jong hui Hong
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Received on Thu Sep 12 2024 - 19:00:02 PDT
