| 8:43:43 AM PDT - Fri, Jun 17th 2011 |
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Hi,
I have a question about qmmm dynamics calculations. Below is part of my input. I tried to fix the QM region. But I checked the set of rst files and found that the coordination values of QM ions keep changing. I am very confused about that. Could anyone give me some comments or suggestions? Thank you.
Roy
md
...
record rest 500 keep
..
end
qmmm
region mm
density espfit
end
task qmmm dft dynamics
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