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H2O Example #1

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H2O Example #1

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cortner
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@cortner cortner commented May 5, 2023

@cortner
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cortner commented May 5, 2023

question - for these experiments, shoudl the Manifest also be comitted? It feels like "yes" ... happy to hear what you think.

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cortner commented May 17, 2023

Things to try:

  • HH seem to go too close, could fix this by a stronger envelope, maybe add HH data (maybe for other)
  • analyze the RDFs and fine-tune the transforms to get the resolution righ
  • try bigger models

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casv2 commented May 17, 2023

I'll try to figure out what these E0s really are. I reckon that should shift the gas phase energy and prevent (after a couple nanosecond) evaporation

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cortner commented Aug 21, 2023

@casv2 -- can you please add your H2O julia scripts to this PR + add a readme recording where the data is from + possibly a lammps script if you have somethng like that?

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cortner commented Oct 10, 2023

@casv2 --- would you mind still adding the H2O examples here?

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@cortner @casv2