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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Received on Sun Jul 20 2008 - 06:07:27 PDT
