AMBER Archive (2008)

Subject: Re: AMBER: SCC-DFTB for Zinc atom

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Thu Jul 17 2008 - 10:48:33 CDT

Hi Jifeng,

For licensing restrictions, the DFTB parameters cannot be distributed
with Amber. To get the parameters you want (Zn), I'd suggest
contacting the authors of the paper directly, since the files have not
been added to DFTB.org yet. Try contacting Prof. Marcus Elstner
(m.elstner ** at ** tu-bs.de).

Gustavo.

On Thu, Jul 17, 2008 at 11:33 AM, Jifeng Wang wrote:
> Hi, there,
>
> I have a protein using a Zinc atom as cofactor. I want to include this Zinc
> atom and other surrounding residues in the QM region for QM/MM calculation
> by Amber 9. I noticed that some CHARMM people used SCC-DFTB for this kind of
> system and claimed that it is better than AM1 and PM3.
>
> I downloaded the slko files from DFTB.org. However the files for Zinc are
> not included in the parameter set (mio, pbc, hyb, trans3d). So my question
> is: where can I get these files? Since ChARMM people are using, it should be
> somewhere...
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