AMBER Archive (2008)

Subject: AMBER: SCC-DFTB for Zinc atom

From: Jifeng Wang (wangjf_at_gmail.com)
Date: Thu Jul 17 2008 - 10:33:15 CDT

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...

Thanks,
Jifeng

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