QM - Accelrys
QM - Accelrys
QM - Accelrys
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<strong>QM</strong> ↔ MM Coupling: Electrostatics<br />
<strong>QM</strong> density is polarized by MM point charges:<br />
electronic embedding<br />
© 2007 <strong>Accelrys</strong>, Inc.<br />
MM → <strong>QM</strong><br />
<strong>QM</strong> → MM<br />
elec<br />
E <strong>QM</strong> /<br />
MM<br />
O charges polarize I density<br />
I gradients induce forces on O<br />
Part of <strong>QM</strong> energy expression<br />
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