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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Received on Wed Dec 12 2012 - 22:30:03 PST
