Thank you for your advice , I am doing as you say.
>From: "Ross Walker" <ross.rosswalker.co.uk>
>Reply-To: amber.scripps.edu
>To: <amber.scripps.edu>
>Subject: RE: AMBER: QM/MM in reaction pathways?
>Date:Tue, 28 Aug 2007 08:21:40 -0700
>
>Hi Qiang,
>
> Do you really expect to find a tutorial along the lines of "How to write a
> PhD thesis about XXXXX?"
>
> > I am calculating free energy of reaction of
> > protein. I need some
> > tutorial or document about this field.I have study tutorial
> > "A Coupled
> > Potential QM/MM Simulation". but I don't think it suit to me.
> > Could somebody
> > tell me some tutorial or document about this?
>
> I suggest you go read the literature, read some text books, try out the
> classical thermodynamic integration tutorial on the Amber website and then
> try and do it with QM/MM.
>
> Note you are probably the first person to ever try this with Amber 9. It
> should work although I've never tested it. So be prepared to do some real
> research and probably get yours hands dirty with some coding. Then perhaps
> you will actually learn how to do something for yourself rather than
> expecting to be spoon fed.
>
> Good luck.
> Ross
>
> /\
> \/
> |\oss Walker
>
> | HPC Consultant and Staff Scientist |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk | PGP Key available on request |
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
> be read every day, and should not be used for urgent or sensitive issues.
>
>
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Received on Wed Aug 29 2007 - 06:07:42 PDT
