Quoting Andrew Voronkov <drugdesign.yandex.ru>:
> This is kind of zinc finger and it is connected to four amino acids,
> not small molecule ligands. So in case of amino acids I should also
> define frcmod for this zinc atom and four amino acids which are
> bound to it? To construct frcmod file by antechamber or use the
> frcmod file which I've mentioned above?
> And the library in this case (saveoff zinc.lib) should also be
> defined for the zinc atoms and four amino acids to which it is
> connected, right?
If you want to consider the whole complex i.e. Zinc-connected to
amino-acids, you canNOT use what is available .
http://q4md-forcefieldtools.org/Help/Andrew/
You need to create a frcmod file + an off FF library for your Zn-amino
acid complex.
my mistake:
I do NOT think Antechamber handles metal atoms.
regards, Francois
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Received on Mon Nov 23 2009 - 10:00:03 PST
