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all torsion moves implemented BLUES GitHub Actions #29: Commit f7e9c27 pushed by megosato
6m 49s flex-move-clean
flex-move-clean
6m 49s
add mixed gaussian move BLUES GitHub Actions #28: Commit 3e6d28a pushed by megosato
8m 8s flex-move-clean
flex-move-clean
8m 8s
make modifications to GaussianMeanDisplacement to get it run-able BLUES GitHub Actions #27: Commit 7089a23 pushed by megosato
5m 53s flex-move-clean
flex-move-clean
5m 53s
add GaussianMeanDisplacementMove, and log hastings ratio BLUES GitHub Actions #26: Commit b356555 pushed by megosato
8m 44s flex-move-clean
flex-move-clean
8m 44s
fix beforeMove missing return BLUES GitHub Actions #25: Commit e3bacf4 pushed by megosato
4m 14s flex-move-clean
flex-move-clean
4m 14s
cleaned up moves.py, testing only the ORIGINAL RandomRotatableBondMove BLUES GitHub Actions #24: Commit 3fa792b pushed by megosato
8m 6s flex-move-clean
flex-move-clean
8m 6s
hpc3 curr working version 26-7-27 BLUES GitHub Actions #23: Commit 004ee3f pushed by megosato
3m 56s flexlig
flexlig
3m 56s
add gaussian mean shift move BLUES GitHub Actions #22: Commit 8982242 pushed by megosato
5m 8s flexlig
flexlig
5m 8s
add 3 torsion moves BLUES GitHub Actions #21: Commit bd35153 pushed by megosato
4m 45s flexlig
flexlig
4m 45s
Created Boresch restraint integrator within RandomLigandRotation BLUES GitHub Actions #20: Commit 2c0909b pushed by stevenayoub
3m 9s integrator_fix
integrator_fix
3m 9s
BeforeMove and AfterMove() turn off boresch restraints BLUES GitHub Actions #19: Commit 0e3fab1 pushed by stevenayoub
3m 18s integrator_fix
integrator_fix
3m 18s
Created Boresch restraint integrator BLUES GitHub Actions #18: Commit 5022a1e pushed by stevenayoub
3m 7s integrator_fix
integrator_fix
3m 7s
Add pose-aware Boresch and RMSD restraints with optional COM term BLUES GitHub Actions #17: Commit 5850f07 pushed by stevenayoub
3m 8s integrator_fix
integrator_fix
3m 8s
add lines to debug simulation BLUES GitHub Actions #16: Commit 9509bd1 pushed by megosato
3m 33s removeparmed
removeparmed
3m 33s
new integrator BLUES GitHub Actions #15: Commit be31895 pushed by megosato
3m 26s removeparmed
removeparmed
3m 26s
Log the work when Lambda=0.5 BLUES GitHub Actions #14: Commit 32af689 pushed by stevenayoub
8m 31s integrator_fix
integrator_fix
8m 31s
Merge branch 'github_actions_sa' into integrator_fix BLUES GitHub Actions #13: Commit 4e2680f pushed by stevenayoub
8m 36s integrator_fix
integrator_fix
8m 36s
Fix double work accumulation in AlchemicalExternalLangevinIntegrator BLUES GitHub Actions #12: Commit 717ff9f pushed by stevenayoub
4m 11s integrator_fix
integrator_fix
4m 11s
update simulation test so it doesn't fail due to clashes, very simple… BLUES GitHub Actions #11: Commit 9fb29e3 pushed by megosato
7m 32s github_actions_sa
github_actions_sa
7m 32s
Removed duplicate command BLUES GitHub Actions #10: Commit eda1cf2 pushed by stevenayoub
7m 3s github_actions_sa
github_actions_sa
7m 3s
Provide the list of ligand atoms to for random ligand rotation BLUES GitHub Actions #9: Commit d450d1f pushed by stevenayoub
6m 48s github_actions_sa
github_actions_sa
6m 48s
Fix deprecated ConfigParser usage for Python 3 compatibility BLUES GitHub Actions #8: Commit d675e2f pushed by stevenayoub
1m 49s rsmd_restraints
rsmd_restraints
1m 49s