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Arrestin system#17

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Olllom wants to merge 18 commits intomainnoegroup/bgmol:mainfrom arstinnoegroup/bgmol:arstinCopy head branch name to clipboard

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Commits on Aug 25, 2021

• simplified bond parsing

  Olllom

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  7670210

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• smaller ala2 test dataset and ic marginals

  Olllom

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  b542faa

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• fallback for undefined angle and bond ffs

  Olllom

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  978ff9d

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Commits on Aug 26, 2021

• improved documentation

  Olllom

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Commits on Sep 2, 2021

• torsion computation from FF parameters

  Olllom

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Commits on Sep 3, 2021

• torsions from ff params

  Olllom

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  20badf1

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• crude fix to sum p to 1

  Olllom

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Commits on Sep 10, 2021

• add code for first arrestin systems on Sherlock

  martinvoegele

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  9571834

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Commits on Sep 17, 2021

• Updated TRP definition.

  jmcavity

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Commits on Sep 22, 2021

• Merge branch 'main' into ff

  Olllom

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Commits on Oct 4, 2021

• arrestin fixes

  Olllom

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Commits on Oct 5, 2021

• Merge branch 'main' into ff

  Olllom

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  f841d4f

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• Merge branch 'main' into ff

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  dca5385

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• remove simtk imports

  Olllom

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Commits on Nov 8, 2021

• Merge branch 'ff' into arstin

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Commits on Nov 18, 2021

• Merge branch 'main' into arstin

  Olllom

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  78261b5

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• arrestin system

  Olllom

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  a1a17e8

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• Merge branch 'arstin' of github.com:noegroup/bgmol into arstin

  Olllom

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