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. Author manuscript; available in PMC: 2018 Oct 8.
Published in final edited form as: J Chem Inf Model. 2018 Aug 30;58(9):1766–1778. doi: 10.1021/acs.jcim.8b00166

Table 1.

Relative Pre-factors of Target Properties Used in the Twoa Runs of Sequential Parameter Optimization. Pre-factors Presented are for Density ρ, Enthalpy of Vaporization Hvap and MSDs Between Experimental and Computed RDFs OO-MSD, OH-MSD and HH-MSD.

ρ Hvap OO − MSD OH − MSD HH − MSD
Initial 1 0.16 1000 1000 1000
Revised 1 1600 40000 20000 100000
a

First run is denoted Initial second as Revised. Pre-factors are presented as relative to the pre-factors of the density.