Page Comparison

Optimisation with / without $H_{vap}$ while including mixture data.

Binary Mixture Data Feasibility StudiesStudy

Optimization against $V_{excess}(x) or $\rho(x)

Binary Mixture Data Feasibility StudiesStudy

How much pure data do we need to include to get good parameterization/Can mixture data alone get energetics right?

Binary Mixture Data Feasibility StudiesStudy

For mixture properties - does including aqueous mixture data in addition to non-aqueous mixture data improve the overall force field performance (i.e. should we only include non-aqueous data to avoid trying to correct for the water model?).

TIP3P vs TIP3P-FB

How affected are low-representation molecules by the amount of data?  Is there regularization that we need?

What is the difference in fitting between a set where some molecules have only hvap and others have only density, versus a set where all molecules have both hvap and density?

Covariance of parameters?

A trial run with a sharply reduced set of LJ types? This could reduce the amount of exptl data needed, and Michael Schauperl's results indicate one can do quite nicely with fewer.

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Explore the change in performance with a split parameter  ([#1:1]-[#6X4]-[#6X3]=[#7,#8]), which was identified as a target for splitting in Binary Mixture Data Feasibility Study