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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 StudiesStudy page as an example).
Pure Property Data which may be used during fitting:
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Surface tension data would be good (will need to figure out system setup issues)
Activity coefficients?
Vapor pressure (Can we do those calculations robustly)?
Host-Guest: Feasibility study?
Partitioning data (LogP, …) if can find high quality open data.
Endpoint heats of mixing/vapor pressure (i.e properties at the mole fraction extremes).
No: Protein ligand binding? Would be good to have as more relevant benchmark, but could be expensive/time-consuming
Dielectric coefficients (we mostly get this for free anyway from the pure data simulations)
Amber compatibility
- Benchmark on systems where one component is side chain analogue parameterised with Amber FF parameters (discuss VdW Refitters (Simon BoothroydMichael ShirtsOwen Madin)).