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How do density and hvap individually constraint the parameters? |
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Do OpenEye and RDKit produce AM1-BCC charges which are identical / close enough to not drastically change the FF performance? |
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Low Priority
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Study | Status | Project Page | ||||
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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? |
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Covariance of parameters? |
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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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