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
17041 db125773-f35e-4690-98d1-8fb078e97b94 1clh 2025-02-02 04:54:56 2025-02-02 07:48:39 1 No No 5HYk8DMKWK8TJyPzZJ9vmZk7B5NPCgjnZoyZ1ZsB54RXdN47 5GhHYpa2qSBZaLuTYJwTPRqYdFqv4Fwu8edNxrVTp3LwPMKW
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1clh/5HYk8DMK/2025-02-02_04-54-55/1clh.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1clh/5HYk8DMK/2025-02-02_04-54-55/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1clh/5HYk8DMK/2025-02-02_04-54-55/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1clh/5HYk8DMK/2025-02-02_04-54-55/1clh.pdb" }
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.9, 'temperature': 310.01}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 0.9, "temperature": 310.01 }, "water": "charmm36/water.xml" }
 -7217.9888 2025-02-02 06:28:30 600 5 1500 1.000000 5
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[ "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1clh/5HYk8DMK/5HjbTouu/2025-02-02_07-48-44/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1clh/5HYk8DMK/5GhHYpa2/2025-02-02_07-48-45/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1clh/5HYk8DMK/5GHdVT5q/2025-02-02_07-48-46/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1clh/5HYk8DMK/5HYVRNRE/2025-02-02_07-48-46/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1clh/5HYk8DMK/5ExkyH3g/2025-02-02_07-48-46/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1clh/5HYk8DMK/5HGrqUKc/2025-02-02_07-48-46/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1clh/5HYk8DMK/5H4BcoLo/2025-02-02_07-48-47/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1clh/5HYk8DMK/5DaVVLYY/2025-02-02_07-48-47/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1clh/5HYk8DMK/5DS3joaF/2025-02-02_07-48-47/md_0_1.cpt" ]
17017 434c5b72-5456-4954-b42f-b7ff99b88980 1d67 2025-02-02 04:54:43 2025-02-02 06:41:33 1 No No 5F4tQyWrhfGVcNhoqeiNsR6KjD4wMZ2kfhLj4oHYuyHbZAc3 5G6mzcBYDjHP6uF36bFR3srpeSoCkstDYE6NRo6aCFtGd6k2
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1d67/5F4tQyWr/2025-02-02_04-54-42/1d67.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1d67/5F4tQyWr/2025-02-02_04-54-42/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1d67/5F4tQyWr/2025-02-02_04-54-42/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1d67/5F4tQyWr/2025-02-02_04-54-42/1d67.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.0, 'temperature': 363.84}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.0, "temperature": 363.84 }, "water": "amber14/tip3pfb.xml" }
 -1209.3647 2025-02-02 05:45:00 600 5 1500 1.000000 5
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17040 8fb4f147-9755-4876-ae22-bd63cf4f43b7 5cdu 2025-02-02 04:53:03 2025-02-02 07:12:17 1 No No 5F2CsUDVbRbVMXTh9fAzF9GacjVX7UapvRxidrxe7z8BYckQ 5Gy8GULqeaHCkjyZzWFk1XDL3FpP6vQeC6bvk4dAbMg22viQ
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/5cdu/5F2CsUDV/2025-02-02_04-53-01/5cdu.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/5cdu/5F2CsUDV/2025-02-02_04-53-01/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/5cdu/5F2CsUDV/2025-02-02_04-53-01/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/5cdu/5F2CsUDV/2025-02-02_04-53-01/5cdu.pdb" }
{'ff': 'charmm36.xml', 'box': 'octahedron', 'water': 'charmm36/spce.xml', 'system_kwargs': {'friction': 1.1, 'temperature': 260.45}}
{ "box": "octahedron", "ff": "charmm36.xml", "system_kwargs": { "friction": 1.1, "temperature": 260.45 }, "water": "charmm36/spce.xml" }
 -22628.9219 2025-02-02 06:44:19 600 5 1500 1.000000 5
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17014 57b26606-560c-4188-ae09-9137f4ffc921 4xkv 2025-02-02 04:51:51 2025-02-02 06:40:40 1 No No 5F4tQyWrhfGVcNhoqeiNsR6KjD4wMZ2kfhLj4oHYuyHbZAc3 5FKxjBGcnrDB85XM5apmW5ZWrxEYo7htfUUERcFxXbZUm3Ah
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4xkv/5F4tQyWr/2025-02-02_04-51-49/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4xkv/5F4tQyWr/2025-02-02_04-51-49/4xkv.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.02, 'temperature': 344.93}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.02, "temperature": 344.93 }, "water": "amber14/tip3pfb.xml" }
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4h2e/5F4tQyWr/2025-02-02_04-51-40/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4h2e/5F4tQyWr/2025-02-02_04-51-40/4h2e.pdb" }
{'ff': 'amber14/protein.ff15ipq.xml', 'box': 'dodecahedron', 'water': 'amber14/tip3p.xml', 'system_kwargs': {'friction': 0.98, 'temperature': 367.44}}
{ "box": "dodecahedron", "ff": "amber14/protein.ff15ipq.xml", "system_kwargs": { "friction": 0.98, "temperature": 367.44 }, "water": "amber14/tip3p.xml" }
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17038 a8b2a709-fffb-4005-9a29-a888170a8edb 6ebe 2025-02-02 04:42:01 2025-02-02 07:00:56 1 No No 5F2CsUDVbRbVMXTh9fAzF9GacjVX7UapvRxidrxe7z8BYckQ 5G9iNxym6jPAdeYfJg9GmTMt39rz4GGxxxCXS2oLCz46G8H5
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{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.92, 'temperature': 331.06}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 0.92, "temperature": 331.06 }, "water": "charmm36/water.xml" }
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6pyw/5F4tQyWr/2025-02-02_04-37-46/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6pyw/5F4tQyWr/2025-02-02_04-37-46/6pyw.pdb" }
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.9, 'temperature': 200.34}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 0.9, "temperature": 200.34 }, "water": "charmm36/water.xml" }
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1dcv/5GKH9FPP/2025-02-02_04-37-29/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1dcv/5GKH9FPP/2025-02-02_04-37-29/1dcv.pdb" }
{'ff': 'amber14/DNA.bsc1.xml', 'box': 'dodecahedron', 'water': 'amber14/opc.xml', 'system_kwargs': {'friction': 0.92, 'temperature': 349.74}}
{ "box": "dodecahedron", "ff": "amber14/DNA.bsc1.xml", "system_kwargs": { "friction": 0.92, "temperature": 349.74 }, "water": "amber14/opc.xml" }
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17036 89eb8dea-3fb3-4daa-a41e-c1ba0934fe9c 1s46 2025-02-02 04:37:16 2025-02-02 06:45:16 1 No No 5Cg5QgjMfRqBC6bh8X4PDbQi7UzVRn9eyWXsB8gkyfppFPPy 5HQV4JrBBUY4feAERXTwsJH2q6yuyasVnre3rkfLyKLMqJFe
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{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.95, 'temperature': 303.08}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 0.95, "temperature": 303.08 }, "water": "charmm36/water.xml" }
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/8b3u/5F2CsUDV/2025-02-02_04-36-41/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/8b3u/5F2CsUDV/2025-02-02_04-36-41/8b3u.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.9, 'temperature': 227.33}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.9, "temperature": 227.33 }, "water": "amber14/tip3pfb.xml" }
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17034 689ca3e8-c81a-46a7-934a-953a6f474a79 6z4r 2025-02-02 04:35:30 2025-02-02 07:26:07 1 No No 5HYk8DMKWK8TJyPzZJ9vmZk7B5NPCgjnZoyZ1ZsB54RXdN47 5GbtQBrzRAzXfN4n3xt9fugcUMTM7R161K5kjfbDbUeiB5Vo
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6z4r/5HYk8DMK/2025-02-02_04-35-29/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6z4r/5HYk8DMK/2025-02-02_04-35-29/6z4r.pdb" }
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.95, 'temperature': 363.5}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 0.95, "temperature": 363.5 }, "water": "charmm36/water.xml" }
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3ldk/5F4tQyWr/2025-02-02_04-34-44/3ldk.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3ldk/5F4tQyWr/2025-02-02_04-34-44/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3ldk/5F4tQyWr/2025-02-02_04-34-44/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3ldk/5F4tQyWr/2025-02-02_04-34-44/3ldk.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.94, 'temperature': 361.2}}
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{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.94, 'temperature': 398.55}}
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{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.97, 'temperature': 269.25}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.97, "temperature": 269.25 }, "water": "amber14/tip3pfb.xml" }
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{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.96, 'temperature': 255.59}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 0.96, "temperature": 255.59 }, "water": "charmm36/water.xml" }
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1uyz/5F4tQyWr/2025-02-02_04-29-49/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1uyz/5F4tQyWr/2025-02-02_04-29-49/1uyz.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.07, 'temperature': 384.08}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.07, "temperature": 384.08 }, "water": "amber14/tip3pfb.xml" }
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17030 c5ed507d-8405-410e-a154-42c3523eb04f 1gis 2025-02-02 04:21:51 2025-02-02 06:32:55 1 No No 5FFApaS75bv5pJHfAp2FVLBj9ZaXuFDjEypsaBNc1wCfe52v 5GvDM9XHcVtjuLZCAdRmR4xFn8Y4ejC9nWm2pPkpim6xZHjE
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{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1gis/5FFApaS7/2025-02-02_04-21-50/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1gis/5FFApaS7/2025-02-02_04-21-50/1gis.pdb" }
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 1.01, 'temperature': 244.26}}
{ "box": "cube", "ff": "charmm36.xml", "system_kwargs": { "friction": 1.01, "temperature": 244.26 }, "water": "charmm36/water.xml" }
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17029 b63d203f-c4fe-45b4-9046-1a36e624ccfb 2m8d 2025-02-02 04:20:42 2025-02-02 06:16:22 1 No No 5GKH9FPPnWSUoeeTJp19wVtd84XqFW4pyK2ijV2GsFbhTrP1 5Fv5nUTQ5cyTGwkoxVaLT89v1urLX38ZZBsktpzea5e2VKiV
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2m8d/5GKH9FPP/2025-02-02_04-20-40/2m8d.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2m8d/5GKH9FPP/2025-02-02_04-20-40/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2m8d/5GKH9FPP/2025-02-02_04-20-40/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2m8d/5GKH9FPP/2025-02-02_04-20-40/2m8d.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.95, 'temperature': 356.35}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 0.95, "temperature": 356.35 }, "water": "amber14/tip3pfb.xml" }
 -17653.3887 2025-02-02 05:25:00 600 5 1500 1.000000 5
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[ "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2m8d/5GKH9FPP/5DndzPQR/2025-02-02_06-16-28/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2m8d/5GKH9FPP/5EyWujpT/2025-02-02_06-16-29/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2m8d/5GKH9FPP/5D7CeVRY/2025-02-02_06-16-30/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2m8d/5GKH9FPP/5HpCxvH5/2025-02-02_06-16-30/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2m8d/5GKH9FPP/5Fv5nUTQ/2025-02-02_06-16-30/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2m8d/5GKH9FPP/5FFZBVP6/2025-02-02_06-16-31/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2m8d/5GKH9FPP/5Dka3Vh6/2025-02-02_06-16-31/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2m8d/5GKH9FPP/5F1boa8C/2025-02-02_06-16-31/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2m8d/5GKH9FPP/5CoEdgdk/2025-02-02_06-16-31/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2m8d/5GKH9FPP/5EnT7oy4/2025-02-02_06-16-32/md_0_1.cpt" ]
17028 95feadcf-599a-43d6-a2b4-637f7774329d 1xoa 2025-02-02 04:20:35 2025-02-02 06:15:12 1 No No 5GKH9FPPnWSUoeeTJp19wVtd84XqFW4pyK2ijV2GsFbhTrP1 5FFFNMincUahXVXHJdt1oP197NHAP3okufMqx23hKxdevSm9
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1xoa/5GKH9FPP/2025-02-02_04-20-33/1xoa.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1xoa/5GKH9FPP/2025-02-02_04-20-33/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1xoa/5GKH9FPP/2025-02-02_04-20-33/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1xoa/5GKH9FPP/2025-02-02_04-20-33/1xoa.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.05, 'temperature': 218.52}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.05, "temperature": 218.52 }, "water": "amber14/tip3pfb.xml" }
 -7687.6421 2025-02-02 05:24:10 600 5 1500 1.000000 5
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[ "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1xoa/5GKH9FPP/5FRHk95S/2025-02-02_06-15-19/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1xoa/5GKH9FPP/5CtCgQia/2025-02-02_06-15-20/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1xoa/5GKH9FPP/5GsSM359/2025-02-02_06-15-20/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1xoa/5GKH9FPP/5Fuos1nD/2025-02-02_06-15-21/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1xoa/5GKH9FPP/5FFFNMin/2025-02-02_06-15-21/md_0_1.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1xoa/5GKH9FPP/5ENVJyUM/2025-02-02_06-15-21/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1xoa/5GKH9FPP/5CRrGY7J/2025-02-02_06-15-21/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1xoa/5GKH9FPP/5D2utUte/2025-02-02_06-15-22/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1xoa/5GKH9FPP/5ELG8hgR/2025-02-02_06-15-22/md_0_1_old.cpt", "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1xoa/5GKH9FPP/5EbgzxZd/2025-02-02_06-15-22/md_0_1.cpt" ]
17027 23384f80-fe21-45bc-97b3-b73dacc20d94 4a84 2025-02-02 04:19:30 2025-02-02 06:13:56 1 No No 5GKH9FPPnWSUoeeTJp19wVtd84XqFW4pyK2ijV2GsFbhTrP1 5FKYxVkMaLo2bkwtk5jYDZkZCdgSnDgGY5cqnwj7qHjnZVCT
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4a84/5GKH9FPP/2025-02-02_04-19-26/4a84.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4a84/5GKH9FPP/2025-02-02_04-19-26/em.cpt'}
{ "cpt": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4a84/5GKH9FPP/2025-02-02_04-19-26/em.cpt", "pdb": "https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4a84/5GKH9FPP/2025-02-02_04-19-26/4a84.pdb" }
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.03, 'temperature': 318.03}}
{ "box": "cube", "ff": "amber14-all.xml", "system_kwargs": { "friction": 1.03, "temperature": 318.03 }, "water": "amber14/tip3pfb.xml" }
 -10226.8320 2025-02-02 05:23:05 600 5 1500 1.000000 5
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Showing items 2741 to 2760 of 19778 entries