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All ideas on this page which people wish to be acted upon should be translated into feasibility studies on the main Non-bonded optimization page, with a corresponding project plan page which outlines the rationale of why the study should be done, what the intended outcomes are, the priority of the study, and who intends to conduct the study (see the Binary Mixture Data Feasibility Study page as an example).
Reproducibility of ForceBalance runs with phys prop targets
Because of the uncertainty inherent in the equilibrium simulations used to compare against phys prop targets, there is a stochastic element in each ForceBalance optimization. Is this element significant enough to make the results of an LJ optimization less reproducible?
This effect may be more apparent in optimizations against more targets, since the total amount of uncertainty might be increased.
It also may be dependent on the properties that are used as targets, since mixture properties will be noisier than pure properties on average.
Good place to start would be with the sets from Binary Mixture Data Feasibility Study
Reduce the number of VdW types in the force field:
The work by Michael Gilson and Michael Schauperl (Deactivated) suggests that it may be possible to reduce the number of VdW LJ types without compromising the accuracy of the force field.
Differentiate LJ types for ketone/amide/imine hydrogens
In the mixture feasibili
Pure Property Data which may be used during fitting:
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