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AMBER Archive (2004)Subject: AMBER: The convergence of energy minimisation
From: Binbin Liu (bmbbl_at_bmb.leeds.ac.uk)
Dear Amber people,
I am trying to do minimisation on a 3D model with 3 water molecules and 3 ions
The problem is the total energies of the model with waters and ions could not
1. 500 iterations run, the total energies keep changing to the 500th run. The
2. 1000 iterations run, the total energies change in a small range about 10
I wonder what the realistic standard for the convergence of energy
Any information is appreciated so much.
Best regards,
Binbin
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