[AMBER] Minimization Question

From: Eliac Brown <eliacbrown.yahoo.com>
Date: Mon, 11 Jul 2011 18:18:41 -0700 (PDT)

I am sorry if my questions are naive ones, but I couldn't find an answer for them.
I have a convergence problem in minimization step.
My system is a di-molecular system. The molecules have extra-points.
Minimization of each molecule separate finished properly. But minimization of the two molecules complex couldn't reach minimization. I found the energy is the exactly the same after 200 minimization cycles, but RMS changes.
Comparing to the starting structure (QM level), the MM structure is exactly the same.
What tricks could be used to reach minimization?
Increasing the number of cycles and shifting from SD to CG were tested.
Thanks in advance, Eliac

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Received on Mon Jul 11 2011 - 18:30:03 PDT
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