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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Received on Tue Feb 21 2012 - 05:30:03 PST
