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
10632 76aa91f3-0b52-4557-ac9d-10f33fcda5be 1rck 2025-01-24 05:18:07 2025-01-24 07:36:20 1 No No 5HYk8DMKWK8TJyPzZJ9vmZk7B5NPCgjnZoyZ1ZsB54RXdN47 5Dka3Vh6KzR7qTNwXBG3CtBA8aR9epKGiTo8eJsfRqSLv6Te
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1rck/5HYk8DMK/2025-01-24_05-18-06/1rck.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1rck/5HYk8DMK/2025-01-24_05-18-06/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1rck/5HYk8DMK/2025-01-24_05-18-06/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1rck/5HYk8DMK/2025-01-24_05-18-06/1rck.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.91, 'temperature': 393.24}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.91, "temperature": 393.24 }, "water": "amber14/tip3pfb.xml" }
 -5355.3618 2025-01-24 06:35:49 600 5 1500 1.000000 5
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[ "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1rck/5HYk8DMK/5Gb5EGGA/2025-01-24_07-36-26/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1rck/5HYk8DMK/5FvepbgL/2025-01-24_07-36-27/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1rck/5HYk8DMK/5D4pv1fQ/2025-01-24_07-36-27/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1rck/5HYk8DMK/5FFZBVP6/2025-01-24_07-36-27/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1rck/5HYk8DMK/5HpDuDJb/2025-01-24_07-36-28/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1rck/5HYk8DMK/5Dka3Vh6/2025-01-24_07-36-28/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1rck/5HYk8DMK/5GHdVT5q/2025-01-24_07-36-28/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1rck/5HYk8DMK/5HdRGSwc/2025-01-24_07-36-28/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1rck/5HYk8DMK/5Gdn7dSR/2025-01-24_07-36-29/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1rck/5HYk8DMK/5FeeZzWZ/2025-01-24_07-36-29/md_0_1_old.cpt" ]
10631 d1bd6f3c-b959-4cd8-bd04-3387e3421288 4yg0 2025-01-24 05:17:40 2025-01-24 07:26:08 1 No No 5GKH9FPPnWSUoeeTJp19wVtd84XqFW4pyK2ijV2GsFbhTrP1 5HN5q9FaM6vPwnqptbXaiLFtzd8bYa4VyNwJt96fyWgYpt1x
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4yg0/5GKH9FPP/2025-01-24_05-17-38/4yg0.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4yg0/5GKH9FPP/2025-01-24_05-17-38/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4yg0/5GKH9FPP/2025-01-24_05-17-38/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4yg0/5GKH9FPP/2025-01-24_05-17-38/4yg0.pdb" }
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.98, 'temperature': 355.71}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 0.98, "temperature": 355.71 }, "water": "charmm36/water.xml" }
 -6021.5591 2025-01-24 06:15:38 600 5 1500 1.000000 5
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10630 6673beac-b919-4998-ba2d-6eb4019c54c9 5avd 2025-01-24 05:16:19 2025-01-24 08:41:47 1 No No 5F2CsUDVbRbVMXTh9fAzF9GacjVX7UapvRxidrxe7z8BYckQ 5DkvT79zQMQvgNFxu4KveNHfE3qgftf2iKyGpMEwrMdSMSeC
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/5avd/5F2CsUDV/2025-01-24_05-16-17/5avd.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/5avd/5F2CsUDV/2025-01-24_05-16-17/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/5avd/5F2CsUDV/2025-01-24_05-16-17/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/5avd/5F2CsUDV/2025-01-24_05-16-17/5avd.pdb" }
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 1.06, 'temperature': 213.91}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 1.06, "temperature": 213.91 }, "water": "charmm36/water.xml" }
 -12111.4922 2025-01-24 07:16:14 600 5 1500 1.000000 5
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10629 9f898834-08c6-4f29-8656-b2a10f68308d 8tfi 2025-01-24 05:09:42 2025-01-24 08:58:08 1 No No 5HEo565WAy4Dbq3Sv271SAi7syBSofyfhhwRNjFNSM2gP9M2 5GEhtD5BkDSnm1kRY9UvzS5Eoa1yLj5hEg94cT6LCZzdF4CC
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/8tfi/5HEo565W/2025-01-24_05-09-41/8tfi.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/8tfi/5HEo565W/2025-01-24_05-09-41/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/8tfi/5HEo565W/2025-01-24_05-09-41/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/8tfi/5HEo565W/2025-01-24_05-09-41/8tfi.pdb" }
{'ff': 'amber14/protein.ff14SB.xml', 'box': 'octahedron', 'water': 'amber14/opc3.xml', 'system_kwargs': {'friction': 0.96, 'temperature': 246.46}}
{ "box": "octahedron", "ff": "amber14/protein.ff14SB.xml", "system_kwargs": { "friction": 0.96, "temperature": 246.46 }, "water": "amber14/opc3.xml" }
 -21165.7793 2025-01-24 07:05:57 600 5 1500 1.000000 5
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10628 156ca6e5-9563-4ccf-9cda-08f0f6424dfe 5a4h 2025-01-24 05:07:38 2025-01-24 07:25:28 1 No No 5FFApaS75bv5pJHfAp2FVLBj9ZaXuFDjEypsaBNc1wCfe52v 5HYficC7RnNWdqqo7cLToUyaWYsaf2KwkMEgZnfxaC1uRZH4
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/5a4h/5FFApaS7/2025-01-24_05-07-32/5a4h.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/5a4h/5FFApaS7/2025-01-24_05-07-32/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/5a4h/5FFApaS7/2025-01-24_05-07-32/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/5a4h/5FFApaS7/2025-01-24_05-07-32/5a4h.pdb" }
{'ff': 'amber14/protein.ff15ipq.xml', 'box': 'octahedron', 'water': 'amber14/tip3p.xml', 'system_kwargs': {'friction': 1.06, 'temperature': 317.65}}
{ "box": "octahedron", "ff": "amber14/protein.ff15ipq.xml", "system_kwargs": { "friction": 1.06, "temperature": 317.65 }, "water": "amber14/tip3p.xml" }
 -2642.9624 2025-01-24 06:17:41 600 5 1500 1.000000 5
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10627 49946cf6-0d54-4006-a818-6a040c5c0aed 2vaj 2025-01-24 05:03:14 2025-01-24 07:26:00 1 No No 5HYk8DMKWK8TJyPzZJ9vmZk7B5NPCgjnZoyZ1ZsB54RXdN47 5DkvT79zQMQvgNFxu4KveNHfE3qgftf2iKyGpMEwrMdSMSeC
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2vaj/5HYk8DMK/2025-01-24_05-03-13/2vaj.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2vaj/5HYk8DMK/2025-01-24_05-03-13/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2vaj/5HYk8DMK/2025-01-24_05-03-13/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2vaj/5HYk8DMK/2025-01-24_05-03-13/2vaj.pdb" }
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 1.09, 'temperature': 341.65}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 1.09, "temperature": 341.65 }, "water": "charmm36/water.xml" }
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2o10/5Cg5QgjM/2025-01-24_04-57-25/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2o10/5Cg5QgjM/2025-01-24_04-57-25/2o10.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.96, 'temperature': 292.28}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.96, "temperature": 292.28 }, "water": "amber14/tip3pfb.xml" }
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10625 592f67bc-ae26-42ea-a77a-097642af4f11 4f0t 2025-01-24 04:57:05 2025-01-24 07:21:36 1 No No 5GKH9FPPnWSUoeeTJp19wVtd84XqFW4pyK2ijV2GsFbhTrP1 5DyitGMUNyspqhtQfHxRubH55djvPdzbCwpGU2qmaCGqjnti
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4f0t/5GKH9FPP/2025-01-24_04-57-03/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4f0t/5GKH9FPP/2025-01-24_04-57-03/4f0t.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.01, 'temperature': 294.19}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.01, "temperature": 294.19 }, "water": "amber14/tip3pfb.xml" }
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10624 32edbc39-aef9-428b-b0c9-3dfc1b185d1d 1otr 2025-01-24 04:56:20 2025-01-24 07:21:02 1 No No 5HYk8DMKWK8TJyPzZJ9vmZk7B5NPCgjnZoyZ1ZsB54RXdN47 5CV8vqhDbKMvKk2x3e6Ck4vmYowgFXG1Jhza4WVQB2pNqtFm
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1otr/5HYk8DMK/2025-01-24_04-56-19/1otr.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1otr/5HYk8DMK/2025-01-24_04-56-19/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1otr/5HYk8DMK/2025-01-24_04-56-19/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1otr/5HYk8DMK/2025-01-24_04-56-19/1otr.pdb" }
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 1.06, 'temperature': 300.81}}
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{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.9, 'temperature': 226.42}}
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{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 1.0, 'temperature': 261.35}}
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{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 1.01, 'temperature': 365.57}}
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{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.96, 'temperature': 359.08}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.96, "temperature": 359.08 }, "water": "amber14/tip3pfb.xml" }
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10616 14a80e17-eb64-4171-8df8-7f92f241286b 2kd2 2025-01-24 04:42:58 2025-01-24 06:57:21 1 No No 5Cg5QgjMfRqBC6bh8X4PDbQi7UzVRn9eyWXsB8gkyfppFPPy 5DcKLuwDjpPAACbzdsKsN9W1pGGipyhHhe9oRZUPMWLrQi49
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2kd2/5Cg5QgjM/2025-01-24_04-42-56/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2kd2/5Cg5QgjM/2025-01-24_04-42-56/2kd2.pdb" }
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.95, 'temperature': 261.44}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 0.95, "temperature": 261.44 }, "water": "charmm36/water.xml" }
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1j0f/5Cg5QgjM/2025-01-24_04-41-06/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1j0f/5Cg5QgjM/2025-01-24_04-41-06/1j0f.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.05, 'temperature': 249.04}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.05, "temperature": 249.04 }, "water": "amber14/tip3pfb.xml" }
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1rif/5Cg5QgjM/2025-01-24_04-40-58/1rif.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1rif/5Cg5QgjM/2025-01-24_04-40-58/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1rif/5Cg5QgjM/2025-01-24_04-40-58/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1rif/5Cg5QgjM/2025-01-24_04-40-58/1rif.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.03, 'temperature': 333.87}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.03, "temperature": 333.87 }, "water": "amber14/tip3pfb.xml" }
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10613 b8ad7a3d-4f85-455d-a4da-b5542815117b 3mvt 2025-01-24 04:40:50 2025-01-24 08:20:51 1 No No 5HEo565WAy4Dbq3Sv271SAi7syBSofyfhhwRNjFNSM2gP9M2 5FvepbgL5C4rs4JyCW9gr4oRGAt6exhRmB3sC5WtJqHH2qRH
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3mvt/5HEo565W/2025-01-24_04-40-49/3mvt.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3mvt/5HEo565W/2025-01-24_04-40-49/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3mvt/5HEo565W/2025-01-24_04-40-49/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3mvt/5HEo565W/2025-01-24_04-40-49/3mvt.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.95, 'temperature': 213.42}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.95, "temperature": 213.42 }, "water": "amber14/tip3pfb.xml" }
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[ "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/3mvt/5HEo565W/5CouGodv/2025-01-24_08-20-56/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/3mvt/5HEo565W/5F9nfJQE/2025-01-24_08-22-02/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/3mvt/5HEo565W/5EcDLbvR/2025-01-24_08-22-04/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/3mvt/5HEo565W/5HTGnSe5/2025-01-24_08-22-04/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/3mvt/5HEo565W/5HmiiHdA/2025-01-24_08-22-04/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/3mvt/5HEo565W/5FvepbgL/2025-01-24_08-22-04/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/3mvt/5HEo565W/5ESEfcCx/2025-01-24_08-22-04/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/3mvt/5HEo565W/5ELBjjiT/2025-01-24_08-22-04/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/3mvt/5HEo565W/5Gx3DkGG/2025-01-24_08-22-04/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/3mvt/5HEo565W/5HpDuDJb/2025-01-24_08-22-04/md_0_1.cpt" ]
10612 02ad2215-f3bb-4322-b6d6-a09ce24f20b1 1ajy 2025-01-24 04:39:40 2025-01-24 07:48:28 1 No No 5F2CsUDVbRbVMXTh9fAzF9GacjVX7UapvRxidrxe7z8BYckQ 5DvtSoBCdnpbazsiGHM2XH3hdoRriHNCtojbknjjmKZRoEbW
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1ajy/5F2CsUDV/2025-01-24_04-39-38/1ajy.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1ajy/5F2CsUDV/2025-01-24_04-39-38/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1ajy/5F2CsUDV/2025-01-24_04-39-38/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1ajy/5F2CsUDV/2025-01-24_04-39-38/1ajy.pdb" }
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 1.1, 'temperature': 315.4}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 1.1, "temperature": 315.4 }, "water": "charmm36/water.xml" }
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[ "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1ajy/5F2CsUDV/5H5wXPTT/2025-01-24_07-48-35/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1ajy/5F2CsUDV/5Ca47zJP/2025-01-24_07-48-44/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1ajy/5F2CsUDV/5CY9apyj/2025-01-24_07-48-45/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1ajy/5F2CsUDV/5Dyv2T3R/2025-01-24_07-48-45/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1ajy/5F2CsUDV/5GutyMJ2/2025-01-24_07-48-46/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1ajy/5F2CsUDV/5DvtSoBC/2025-01-24_07-48-46/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1ajy/5F2CsUDV/5DP14rou/2025-01-24_07-48-46/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1ajy/5F2CsUDV/5DS3joaF/2025-01-24_07-48-46/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1ajy/5F2CsUDV/5HYficC7/2025-01-24_07-48-47/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1ajy/5F2CsUDV/5FxpkNkq/2025-01-24_07-48-47/md_0_1.cpt" ]
10585 8f48799e-121a-4266-8462-c174492d3e6b 2k6m 2025-01-24 04:38:51 2025-01-24 07:28:05 1 No No 5F4tQyWrhfGVcNhoqeiNsR6KjD4wMZ2kfhLj4oHYuyHbZAc3 5C595wt7jQGTtJafW44onr5nUokYYDpMjTdJrTZBRzbHpUzC
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2k6m/5F4tQyWr/2025-01-24_04-38-49/2k6m.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2k6m/5F4tQyWr/2025-01-24_04-38-49/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2k6m/5F4tQyWr/2025-01-24_04-38-49/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2k6m/5F4tQyWr/2025-01-24_04-38-49/2k6m.pdb" }
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 1.07, 'temperature': 289.95}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 1.07, "temperature": 289.95 }, "water": "charmm36/water.xml" }
 -3742.6331 2025-01-24 06:20:41 600 5 1500 1.000000 5
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Showing items 361 to 380 of 10988 entries