All workflows

Workflow runs

• all torsion moves implemented

  failed:
  BLUES GitHub Actions#29:Commitf7e9c27pushedbymegosato
  flex-move-clean

  Jul 31, 20266m 49s
  More actions for workflow run 29

• add mixed gaussian move

  failed:
  BLUES GitHub Actions#28:Commit3e6d28apushedbymegosato
  flex-move-clean

  Jul 30, 20268m 8s
  More actions for workflow run 28

• make modifications to GaussianMeanDisplacement to get it run-able

  failed:
  BLUES GitHub Actions#27:Commit7089a23pushedbymegosato
  flex-move-clean

  Jul 30, 20265m 53s
  More actions for workflow run 27

• add GaussianMeanDisplacementMove, and log hastings ratio

  failed:
  BLUES GitHub Actions#26:Commitb356555pushedbymegosato
  flex-move-clean

  Jul 29, 20268m 44s
  More actions for workflow run 26

• fix beforeMove missing return

  failed:
  BLUES GitHub Actions#25:Commite3bacf4pushedbymegosato
  flex-move-clean

  Jul 29, 20264m 14s
  More actions for workflow run 25

• cleaned up moves.py, testing only the ORIGINAL RandomRotatableBondMove

  failed:
  BLUES GitHub Actions#24:Commit3fa792bpushedbymegosato
  flex-move-clean

  Jul 29, 20268m 6s
  More actions for workflow run 24

• hpc3 curr working version 26-7-27

  failed:
  BLUES GitHub Actions#23:Commit004ee3fpushedbymegosato
  flexlig

  Jul 27, 20263m 56s
  More actions for workflow run 23

• add gaussian mean shift move

  failed:
  BLUES GitHub Actions#22:Commit8982242pushedbymegosato
  flexlig

  Jul 14, 20265m 8s
  More actions for workflow run 22

• add 3 torsion moves

  failed:
  BLUES GitHub Actions#21:Commitbd35153pushedbymegosato
  flexlig

  Jul 13, 20264m 45s
  More actions for workflow run 21

• Created Boresch restraint integrator within RandomLigandRotation

  failed:
  BLUES GitHub Actions#20:Commit2c0909bpushedbystevenayoub
  integrator_fix

  Nov 12, 20253m 9s
  More actions for workflow run 20

• BeforeMove and AfterMove() turn off boresch restraints

  failed:
  BLUES GitHub Actions#19:Commit0e3fab1pushedbystevenayoub
  integrator_fix

  Nov 12, 20253m 18s
  More actions for workflow run 19

• Created Boresch restraint integrator

  failed:
  BLUES GitHub Actions#18:Commit5022a1epushedbystevenayoub
  integrator_fix

  Nov 10, 20253m 7s
  More actions for workflow run 18

• Add pose-aware Boresch and RMSD restraints with optional COM term

  failed:
  BLUES GitHub Actions#17:Commit5850f07pushedbystevenayoub
  integrator_fix

  Nov 10, 20253m 8s
  More actions for workflow run 17

• add lines to debug simulation

  failed:
  BLUES GitHub Actions#16:Commit9509bd1pushedbymegosato
  removeparmed

  Oct 15, 20253m 33s
  More actions for workflow run 16

• new integrator

  failed:
  BLUES GitHub Actions#15:Commitbe31895pushedbymegosato
  removeparmed

  Oct 15, 20253m 26s
  More actions for workflow run 15

• Log the work when Lambda=0.5

  failed:
  BLUES GitHub Actions#14:Commit32af689pushedbystevenayoub
  integrator_fix

  Oct 1, 20258m 31s
  More actions for workflow run 14

• Merge branch 'github_actions_sa' into integrator_fix

  failed:
  BLUES GitHub Actions#13:Commit4e2680fpushedbystevenayoub
  integrator_fix

  Sep 26, 20258m 36s
  More actions for workflow run 13

• Fix double work accumulation in AlchemicalExternalLangevinIntegrator

  failed:
  BLUES GitHub Actions#12:Commit717ff9fpushedbystevenayoub
  integrator_fix

  Sep 26, 20254m 11s
  More actions for workflow run 12