A new force field of formamide and the effect of the dielectric constant on miscibility.

Abstract

Current force fields underestimate significantly the dielectric constant of formamide at standard conditions. We present a derivation of an accurate potential for formamide, with a functional form based on the OPLS/AA force field. Our procedure follows the approach introduced by Salas et al. ( J. Chem. Theory Comput. 2015 , 11 , 683 - 693 ) that relies on… (More)
DOI: 10.1021/acs.jctc.5b00080

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