Hi Vinod,
I don't think there will be DFTB parameters for ruthenium any time soon
(but I could be wrong!). Ask the DFTB guys - i.e. Markus Elstner if you
want to know for sure and perhaps work on getting parameters, which would
be an extensive project.
Interfacing AMBER11 with Gaussian may be a better option (but realize that
calculations will be slow, because you'll need methods - e.g. B3LYP - that
are much more expensive than semi-empirical ones).
Adrian Roitberg (or Ben Roberts?) may well chime in here, but they've
worked on making a Amber11/Gaussian interface using PUPIL, see
http://pupil.sourceforge.net and their paper:
A versatile AMBER-Gaussian QM/MM interface through
PUPIL.<
http://www3.interscience.wiley.com/journal/117910767/abstract>
J.
Torras, G. M. Seabra, E. Deumens, S.B. Trickey and A.E. Roitberg. Journal
Computational Chemistry, 29, (2008) 1564-1573.
--Marc
On 3 February 2012 11:32, jani vinod <genomejani.gmail.com> wrote:
> Dear all,
> I want to carry out protein ligand QM/MM simulation. My ligand is Ruthenium
> metal complex. In order to treat ruthenium i was using DFTB qmm method as
> their are no dftb parameters available at dftb.org i am unable to run
> QM/MM
> simulations. I would be very thankful if someone can provide me dftb
> parameters for ruthenium .
>
> OR
> Is their any way that we can coupled Gaussian with AMBER 11 so that MM can
> be treated by amber and QM part by gaussian
>
>
> Thanks
> vinod
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Received on Fri Feb 03 2012 - 04:30:02 PST
