Dear Marawan,
>From your description it is not clear what problem you are encountering.
Using the same level of QM theory, you should get identical results independent of the QM software package used.
All the best,
Andy
On Dec 12, 2012, at 10:07 PM, marawan hussain wrote:
> Dear AMBER usres,
> I'm encountering a repulsion in my QM/MM simulation with AMBER-ORCA interface. the problem may be due to incompatible LJ parameters at different level of theory. Is the'ere is a way to turn around the problem. I have used different functionals and different combination but the same problem exists.
> The system is a nucleoside (QM) in a water box (MM) applying PBC..
> The problem is less in Gaussian but i have some resource limitations in using Gaussian.
>
> Regards
> Marawan
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--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Thu Dec 13 2012 - 12:00:02 PST
