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منابع مشابه
Geometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculationsw
We performed geometry optimizations using the tuned and balanced redistributed charge algorithms to treat the QM–MM boundary in combined quantum mechanical and molecular mechanical (QM/MM) methods. In the tuned and balanced redistributed charge (TBRC) scheme, the QM boundary atom is terminated by a tuned F link atom, and the charge of the MM boundary atom is properly adjusted to conserve the to...
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متن کاملGeometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculations.
We performed geometry optimizations using the tuned and balanced redistributed charge algorithms to treat the QM-MM boundary in combined quantum mechanical and molecular mechanical (QM/MM) methods. In the tuned and balanced redistributed charge (TBRC) scheme, the QM boundary atom is terminated by a tuned F link atom, and the charge of the MM boundary atom is properly adjusted to conserve the to...
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تاریخ انتشار 2010