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To do items for a subsequent revision (?) #71

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davidlmobley opened this issue Aug 2, 2018 · 2 comments
Open

To do items for a subsequent revision (?) #71

davidlmobley opened this issue Aug 2, 2018 · 2 comments

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@davidlmobley
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davidlmobley commented Aug 2, 2018

Things it doesn't seem like we will get to for our initial version, but which would probably be good to include:

  • "Blowing up" as a symptom of deeper problems/energy minimization issues; I can't tell you how many times I've had students spend a lot of time trying to figure out what's wrong with their constraint algorithm, when really that's just a symptom of the underlying problem (inadequate minimization, or a setup which is fundamentally flawed -- molecules sitting on top of each other, bad bonds, etc.).
  • Make sure we reference appropriate Leimkuhler work on integrators
@JIMonroe
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JIMonroe commented Aug 2, 2018

Add more references to integrators section, especially good comparisons of properties such as accuracy (phase-space preservation), and energy conservation. Unbiased reviews not associated with methods development would be ideal, but as these seem rare a carefully-selected set of papers from the field would be appropriate.

@davidlmobley
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Provide a list of all the abbreviations/symbols.

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