Code

Idp go#593

Code

Merged

pckroon merged 24 commits intomarrink-lab:mastermarrink-lab/vermouth-martinize:masterfrom csbrasnett:idp-gocsbrasnett/vermouth-martinize:idp-goCopy head branch name to clipboardMay 22, 2024

+489-9

Commits

Commits on Apr 23, 2024

• fix missing bias application, add preprint citation

  csbrasnett

  committed
  7ce1254

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• Merge branch 'master' into idp-bugfix

  fgrunewald

  authored
  7349c14

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• added integration test

  csbrasnett

  committed
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Commits on Apr 24, 2024

• added more detail to -ss help

  csbrasnett

  committed
  0aaf858

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• start of adding additional idp bonded potentials

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  csbrasnett

  committed
  d084a73

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• add idr interactions

  csbrasnett

  committed
  359cd77

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Commits on Apr 25, 2024

• cleaned up and fixed

  csbrasnett

  committed
  46e8473

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Commits on Apr 29, 2024

• Merge remote-tracking branch 'origin/idp-bugfix' into idp-go

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  csbrasnett

  committed
  df6b672

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• Merge branch 'master' into idp-go

  csbrasnett

  authored
  67884de

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Commits on May 1, 2024

• Merge branch 'marrink-lab:master' into idp-go

  csbrasnett

  authored
  d2a528e

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Commits on May 2, 2024

• Changed approach for adding extra IDR potentials

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  csbrasnett

  committed
  633c407

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• added IDR links to force field

  csbrasnett

  committed
  4399d7e

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• updated tests with new bonded potentials

  csbrasnett

  committed
  d629b7b

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• improved error handling if no idp-tune

  csbrasnett

  committed
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Commits on May 6, 2024

• Addressed comments and cleaned up.

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  csbrasnett

  committed
  eb498c7

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• removed old commented code

  csbrasnett

  committed
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Commits on May 7, 2024

• removed unnecessary imports, added test for idr annotation

  csbrasnett

  committed
  b62c3b2

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• addressed comments

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  csbrasnett

  committed
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• corrected to new argument name in test_annotate_idrs.py

  csbrasnett

  committed
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Commits on May 22, 2024

• fixed test for assigning residue water bias

  csbrasnett

  committed
  72b9d4e

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• added test to check folded-disordered go bond removal

  csbrasnett

  committed
  a801775

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• cleaned up test

  csbrasnett

  committed
  635c4a2

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• changed test_annotate_idrs.py to test system not molecule

  csbrasnett

  committed
  cd0d5bd

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• added more tests to test_w

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  csbrasnett

  committed
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