QM - Accelrys
QM - Accelrys
QM - Accelrys
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Complications: Electrostatics<br />
Electronic embedding and link atoms<br />
Problem: <strong>QM</strong> overpolarization near link atoms: MM host too close<br />
Solution: the <strong>QM</strong> fragment should see no charge from MM host atom<br />
© 2007 <strong>Accelrys</strong>, Inc.<br />
[Bakowies, JPC 1996; Sinclair, J Chem Soc Faraday 1998]<br />
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