Thank you sir
On Tue, Feb 21, 2012 at 6:36 PM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Tue, Feb 21, 2012, Mary Varughese wrote:
>
> > I am intending to use ff99SB and gaff in amber11 for a protein ligand
> > complex. Using gaussian03 which QM level and methods have to be used for
> > geometry optimization and esp calculation.
>
> Running antechamber with the gcrt output file format will create an input
> file
> for Gaussian with the proper method and keywords. You can then use the
> resulting gout file as input for a simple (one configuration) resp
> calculation.
>
> The R.E.D. project helps out with more complex charge fitting schemes.
>
> ...good luck...dac
>
>
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--
Mary Varughese
Research Scholar
School of Pure and Applied Physics
Mahatma Gandhi University
India
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Received on Tue Feb 21 2012 - 11:00:02 PST
