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Provide complete examples and tutorials #11

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jaimergp opened this issue Dec 21, 2017 · 3 comments
Open
4 tasks

Provide complete examples and tutorials #11

jaimergp opened this issue Dec 21, 2017 · 3 comments

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@jaimergp
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jaimergp commented Dec 21, 2017

README.md and examples/ are not enough. We should add complete tutorials and proper documentation, as suggested by @ajasja in #9. This would be probably tackled when I start writing the manuscript for OMMProtocol, around February.

In the meantime, we can chat here and provide different systems and sources. For example, some tutorials could include:

OMMProtocol

  • Absolute beginner: prepared PDB file compatible with standard forcefield.
  • Intermediate: prepare dirty PDB with PDBFixer.
  • Advanced: use ambertools to prepare Prmtop/Inpcrd and then come back to ommprotocol.

OMMAnalyze

  • Just to showcase how to obtain quick plots using the output files from OMMProtocol.
@jaimergp
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Hello! Quick report.

The OMMProtocol manuscript is now submitted. As part of that effort, I wrote some accompanying documentation that is now published on http://ommprotocol.readthedocs.io. While proper tutorials are yet to be included, there are some tips for beginners.

Hope it helps!

(Pinging @ajasja)

@ajasja
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ajasja commented Mar 22, 2018

Thanks, I'll give it a try in the near future. (I had/have some problems running openMM itself).

Good luck with the manuscript!

@jaimergp
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Thanks! And one more thing, I forgot to mention that you can find some prepackaged installers in the releases section that might be helpful.

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