Jobs Dashboard

ID Job ID PDB ID Created At Updated At Priority Active Organic Validator Hotkey Best Hotkey Hotkeys S3 Links System Config Best Loss Best Loss At Update Interval Updated Count Max Time No Improvement Epsilon Min Updates Best Checkpoints
16885 e74e6273-0120-43d1-b3a6-e54770e02d50 2q1p 2025-02-02 00:06:38 2025-02-02 02:20:57 1 No No 5Cg5QgjMfRqBC6bh8X4PDbQi7UzVRn9eyWXsB8gkyfppFPPy 5HbmGqZk2FvGh3oryXXEyE2FSmAeaYGGtS9QjuDE2BJW7JQq
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2q1p/5Cg5QgjM/2025-02-02_00-06-35/2q1p.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2q1p/5Cg5QgjM/2025-02-02_00-06-35/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2q1p/5Cg5QgjM/2025-02-02_00-06-35/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2q1p/5Cg5QgjM/2025-02-02_00-06-35/2q1p.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.02, 'temperature': 277.46}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.02, "temperature": 277.46 }, "water": "amber14/tip3pfb.xml" }
 -9489.2197 2025-02-02 00:52:12 600 5 1500 1.000000 5
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[ "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2q1p/5Cg5QgjM/5CkzwPiq/2025-02-02_02-20-58/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2q1p/5Cg5QgjM/5FFZBVP6/2025-02-02_02-20-59/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2q1p/5Cg5QgjM/5CSqSvkr/2025-02-02_02-21-00/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2q1p/5Cg5QgjM/5CkkTeB4/2025-02-02_02-21-00/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2q1p/5Cg5QgjM/5DEyuVfF/2025-02-02_02-21-00/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2q1p/5Cg5QgjM/5Gx3DkGG/2025-02-02_02-21-01/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2q1p/5Cg5QgjM/5DhhnQF1/2025-02-02_02-21-01/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2q1p/5Cg5QgjM/5HbmGqZk/2025-02-02_02-21-01/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2q1p/5Cg5QgjM/5DRY6eG3/2025-02-02_02-21-01/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2q1p/5Cg5QgjM/5H3NbTt2/2025-02-02_02-21-02/md_0_1_old.cpt" ]
16884 a4c2e911-cb86-44b9-a635-725d2c2951de 2e19 2025-02-02 00:03:30 2025-02-02 04:04:39 1 No No 5F2CsUDVbRbVMXTh9fAzF9GacjVX7UapvRxidrxe7z8BYckQ 5HdRGSwcW71DojYNfXUtiEnRGzJGuhbNErHGLfUsjHqnmnpn
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2e19/5F2CsUDV/2025-02-02_00-03-28/2e19.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2e19/5F2CsUDV/2025-02-02_00-03-28/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2e19/5F2CsUDV/2025-02-02_00-03-28/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2e19/5F2CsUDV/2025-02-02_00-03-28/2e19.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.97, 'temperature': 219.26}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.97, "temperature": 219.26 }, "water": "amber14/tip3pfb.xml" }
 -4776.8569 2025-02-02 02:31:32 600 5 1500 1.000000 5
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16844 e13bef00-7f6f-4a3d-b0c3-74065535255c 1hen 2025-02-02 00:03:03 2025-02-02 01:29:22 1 No No 5F4tQyWrhfGVcNhoqeiNsR6KjD4wMZ2kfhLj4oHYuyHbZAc3 5FWYXGNxJ2wKv7UW1vLWmToHadbgqNpX9W5st662UuBUp6dG
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1hen/5F4tQyWr/2025-02-02_00-03-02/1hen.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1hen/5F4tQyWr/2025-02-02_00-03-02/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1hen/5F4tQyWr/2025-02-02_00-03-02/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1hen/5F4tQyWr/2025-02-02_00-03-02/1hen.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.07, 'temperature': 248.89}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.07, "temperature": 248.89 }, "water": "amber14/tip3pfb.xml" }
 -13929.4268 2025-02-02 00:50:05 600 5 1500 1.000000 5
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16883 2c558bde-747e-44f8-948d-205355c12969 6on5 2025-02-02 00:02:49 2025-02-02 02:06:33 1 No No 5FFApaS75bv5pJHfAp2FVLBj9ZaXuFDjEypsaBNc1wCfe52v 5GxMgpTjiuTz6kLDfCAczeopabnMSjySuRoiN5i6UH2nMpsX
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6on5/5FFApaS7/2025-02-02_00-02-48/6on5.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6on5/5FFApaS7/2025-02-02_00-02-48/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6on5/5FFApaS7/2025-02-02_00-02-48/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6on5/5FFApaS7/2025-02-02_00-02-48/6on5.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.98, 'temperature': 216.11}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.98, "temperature": 216.11 }, "water": "amber14/tip3pfb.xml" }
 -36222.0039 2025-02-02 01:09:48 600 5 1500 1.000000 5
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[ "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/6on5/5FFApaS7/5HpCxvH5/2025-02-02_02-06-40/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/6on5/5FFApaS7/5D7CeVRY/2025-02-02_02-06-43/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/6on5/5FFApaS7/5GHdVT5q/2025-02-02_02-06-44/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/6on5/5FFApaS7/5HonwvyF/2025-02-02_02-06-44/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/6on5/5FFApaS7/5FZEixsS/2025-02-02_02-06-44/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/6on5/5FFApaS7/5CiGhHrn/2025-02-02_02-06-44/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/6on5/5FFApaS7/5HGZLfCa/2025-02-02_02-06-45/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/6on5/5FFApaS7/5Gdn7dSR/2025-02-02_02-06-45/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/6on5/5FFApaS7/5GxMgpTj/2025-02-02_02-06-45/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/6on5/5FFApaS7/5FxpkNkq/2025-02-02_02-06-45/md_0_1_old.cpt" ]
16882 7a5b7ebe-4768-4177-a8e0-ade77a80751a 6zrl 2025-02-02 00:02:23 2025-02-02 02:19:45 1 No No 5Cg5QgjMfRqBC6bh8X4PDbQi7UzVRn9eyWXsB8gkyfppFPPy 5FFFNMincUahXVXHJdt1oP197NHAP3okufMqx23hKxdevSm9
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6zrl/5Cg5QgjM/2025-02-02_00-02-22/6zrl.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6zrl/5Cg5QgjM/2025-02-02_00-02-22/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6zrl/5Cg5QgjM/2025-02-02_00-02-22/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6zrl/5Cg5QgjM/2025-02-02_00-02-22/6zrl.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.98, 'temperature': 305.26}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.98, "temperature": 305.26 }, "water": "amber14/tip3pfb.xml" }
 -6410.1523 2025-02-02 00:51:06 600 5 1500 1.000000 5
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16881 4a0e088a-6b2b-4f31-ba4d-88f2895fe64f 1xn6 2025-02-02 00:02:03 2025-02-02 04:03:18 1 No No 5F2CsUDVbRbVMXTh9fAzF9GacjVX7UapvRxidrxe7z8BYckQ 5DEyuVfFrMZxwhHdVj9Wt6Jn9EtHdDK6xtQfTVtGcvxHwbVQ
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1xn6/5F2CsUDV/2025-02-02_00-02-01/1xn6.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1xn6/5F2CsUDV/2025-02-02_00-02-01/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1xn6/5F2CsUDV/2025-02-02_00-02-01/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1xn6/5F2CsUDV/2025-02-02_00-02-01/1xn6.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.06, 'temperature': 202.34}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.06, "temperature": 202.34 }, "water": "amber14/tip3pfb.xml" }
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{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.01, 'temperature': 226.05}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.01, "temperature": 226.05 }, "water": "amber14/tip3pfb.xml" }
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2dn4/5FFApaS7/2025-02-01_23-57-39/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2dn4/5FFApaS7/2025-02-01_23-57-39/2dn4.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.08, 'temperature': 217.9}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.08, "temperature": 217.9 }, "water": "amber14/tip3pfb.xml" }
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2c4d/5CzFiYvB/2025-02-01_23-57-26/2c4d.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2c4d/5CzFiYvB/2025-02-01_23-57-26/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2c4d/5CzFiYvB/2025-02-01_23-57-26/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2c4d/5CzFiYvB/2025-02-01_23-57-26/2c4d.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.92, 'temperature': 307.68}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.92, "temperature": 307.68 }, "water": "amber14/tip3pfb.xml" }
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3ubv/5HYk8DMK/2025-02-01_23-56-18/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3ubv/5HYk8DMK/2025-02-01_23-56-18/3ubv.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.98, 'temperature': 250.58}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.98, "temperature": 250.58 }, "water": "amber14/tip3pfb.xml" }
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6azg/5Cg5QgjM/2025-02-01_23-55-15/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6azg/5Cg5QgjM/2025-02-01_23-55-15/6azg.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.91, 'temperature': 271.0}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.91, "temperature": 271.0 }, "water": "amber14/tip3pfb.xml" }
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2cxd/5HEo565W/2025-02-01_23-52-46/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2cxd/5HEo565W/2025-02-01_23-52-46/2cxd.pdb" }
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 1.0, 'temperature': 329.97}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 1.0, "temperature": 329.97 }, "water": "charmm36/water.xml" }
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6avd/5GKH9FPP/2025-02-01_23-51-11/6avd.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6avd/5GKH9FPP/2025-02-01_23-51-11/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6avd/5GKH9FPP/2025-02-01_23-51-11/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6avd/5GKH9FPP/2025-02-01_23-51-11/6avd.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.04, 'temperature': 274.34}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.04, "temperature": 274.34 }, "water": "amber14/tip3pfb.xml" }
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16870 6b7c3c61-7cc4-42e5-934e-d718430be883 4kem 2025-02-01 23:49:43 2025-02-02 04:16:22 1 No No 5HEo565WAy4Dbq3Sv271SAi7syBSofyfhhwRNjFNSM2gP9M2 5DsnAEMXEJLPTJsxwf27EYpSBMuaCDK4Gidhdr4ysi7WtKac
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4kem/5HEo565W/2025-02-01_23-49-43/4kem.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4kem/5HEo565W/2025-02-01_23-49-43/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4kem/5HEo565W/2025-02-01_23-49-43/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4kem/5HEo565W/2025-02-01_23-49-43/4kem.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.97, 'temperature': 297.1}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.97, "temperature": 297.1 }, "water": "amber14/tip3pfb.xml" }
 -80470.2812 2025-02-02 01:03:51 600 5 1500 1.000000 5
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16837 60d3f270-ebdb-411d-b949-1c9f861470e2 2hl6 2025-02-01 23:49:04 2025-02-02 01:15:33 1 No No 5F4tQyWrhfGVcNhoqeiNsR6KjD4wMZ2kfhLj4oHYuyHbZAc3 5CoEdgdk41SpWHo3wsQS1YB4jzgJdYnvZzg4qMeD4n22rRaG
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2hl6/5F4tQyWr/2025-02-01_23-49-02/2hl6.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2hl6/5F4tQyWr/2025-02-01_23-49-02/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2hl6/5F4tQyWr/2025-02-01_23-49-02/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2hl6/5F4tQyWr/2025-02-01_23-49-02/2hl6.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.91, 'temperature': 312.52}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.91, "temperature": 312.52 }, "water": "amber14/tip3pfb.xml" }
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{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.04, 'temperature': 230.2}}
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{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.99, 'temperature': 220.83}}
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{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.93, 'temperature': 381.84}}
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16867 3ec29685-619a-4053-a161-cfc3df7f389f 1n02 2025-02-01 23:45:22 2025-02-02 00:42:21 1 No No 5CzFiYvBhg9e3uNbPycSob9jiRX1o8ZNWigxWwk8YEYBgZ3J 5DndzPQRqo7m6ZXRR7QhPQ5BZQPZmpBfpEU6Cd5atW4YRp94
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1n02/5CzFiYvB/2025-02-01_23-45-20/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1n02/5CzFiYvB/2025-02-01_23-45-20/1n02.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.04, 'temperature': 237.01}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.04, "temperature": 237.01 }, "water": "amber14/tip3pfb.xml" }
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/8x6p/5FFApaS7/2025-02-01_23-43-00/8x6p.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/8x6p/5FFApaS7/2025-02-01_23-43-00/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/8x6p/5FFApaS7/2025-02-01_23-43-00/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/8x6p/5FFApaS7/2025-02-01_23-43-00/8x6p.pdb" }
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.96, 'temperature': 288.34}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 0.96, "temperature": 288.34 }, "water": "charmm36/water.xml" }
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Showing items 2521 to 2540 of 19399 entries