AMBER: QMMM simulation

From: <>
Date: Fri, 14 Jul 2006 00:08:48 +0530 (IST)

Dear users,
I have used sander for qmmmm simulation. PM3 semi-empirical Hamiltonian
has been applied. In my sytems I have taken QM atoms as ATP. In the
simulation o-p bonds(p-o-p bonds are fine) of ATP is showing fluctuation
from 1.71 to 1.85Angs.
I have attached the file for clarification. whether I am using any
wrong flags in the script, which is leading to some weird results.

Thanks in advance

with regards,

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Received on Sun Jul 16 2006 - 06:07:03 PDT
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