We present empirical evidence from the literature of water models that most classical fixed charge force fields are <i>more</i> polarized than high quality gas phase quantum chemical representations of the same molecules.  This is generally known.  However, it is less well known that these fixed charge models are also much <i>less</i> polarized than implied by their condensed phase representation in quantum chemical  treatments or in polarizable classical treatments.  In this talk, we describe and quantify this observation and offer an explanation.  We also discuss implications for hybrid QM/MM approaches and hybrid treatments that involve a combination of fixed charge and polarizable materials.

Charge models for force fields from condensed phase quantum calculations

252nd National Meeting (2016)

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