Dear AMBER
I am trying to simulate some aromatic molecules in gas phase and in implicit solvent using amber 10 at QMMM level.
One of the studied molecules is simple chlorobenzne using PM3 level to describe the molecule. In the gas phase, the minimization is finished without any problem, but in implicit solvent using IGB=2, the molecule changes its structure to give a half-chair model.
How can I solve this problem?
Is that related to the PM3 parameters or to amber code?
Thanks
Eliac
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Received on Mon Jan 10 2011 - 22:30:03 PST
