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Slideshow content #7

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CalCraven opened this issue Jun 15, 2021 · 2 comments
Open

Slideshow content #7

CalCraven opened this issue Jun 15, 2021 · 2 comments

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@CalCraven
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CalCraven commented Jun 15, 2021

This can be a thread where we can discuss some of the content we would want represented in this slideshow.
For now, I would break things down into five sections:

  • Title Slide/Introduction
  • mBuild Slides
  • Foyer Slides
  • GMSO Slides
  • Simulation Slides
@CalCraven
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Title Slides:

  • I would use this as a way to promote the collaborators to MoSDeF and some of the important work generated using this ecosystem. This includes a very clear representation of what TRUE stands for and some explanation of why it's so important.
  • This section could also include a brief summary of how to interact with the slideshow, if we deem things a bit complex an unintuitive.

mBuild Slides:

  • We already have it, but showing how easy it is to visualize and play around with an mBuild compound is key.
  • I would also like some brief little representation of the hierarchical nature of building up a compound and how that makes putting it together so easy, almost like legos.
  • We can also show how easy it is to initialize a box of that compound, or perhaps show this by solvating a protein molecule.
  • Highlighting the list of recipes.
  • How easy it is to generate a structure file

Foyer Slides:

  • Showing the forcefields we already have provided, and maybe showing the extent of molecules we can cover.
  • How you might add to a forcefield using SMARTS definitions
  • How the overwrites logic allows for matching
  • Applying a forcefield to different molecules in a structure (related to residues).

GMSO Slides:

  • Ease of parsing and visualizing a gmso topology object
  • Custom potential Forms
  • Writing out to simulation engines.

@umesh-timalsina
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@CalCraven. Thanks for raising this issue. I have a suggestion to divide this issue into four major chunks:

  1. Title/Overview/Simulation engines and other aesthetic improvements
  2. mBuild Slides (can take care of enhancements to the mbuild slide)
  3. Foyer (Can track discussion around improvements for foyer slide)
  4. gmso (Can track discussion around improvements from gmso slide)

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