RE: Ewald size-dependence correction in FEP simulation of an electric dipole

From: Nassar, Omneya (omnassar_at_UTMB.EDU)
Date: Wed Sep 12 2018 - 23:16:02 CDT

Hello Ali,

Thank you for your question. I would like to correct some misunderstandings you may have before addressing your problem at hand.

1. A dipole moment can only happen between two atoms covalently bonded and the difference between the partial charges of each atom is 0.5 or greater. Because sodium ions form ionic bonds instead of covalent bonds, their interactions are purely electrostatic and van der Waals interactions (nonbonded)--_000_EE608134F0CB1346B16AC09716744C16948D847EGRMBX1utmbedu_--

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