| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 16544 | 6fa8b47c-cfc1-4053-b491-8d9b934166bc | 6y3h | 2025-02-01 13:39:59 | 2025-02-01 14:43:23 | 1 | No | No | 5CzFiYvBhg9e3uNbPycSob9jiRX1o8ZNWigxWwk8YEYBgZ3J | 5FRnnfyxtDizrTYuN2XHoMwPLmY1i11dwqC7oHHxxdQohqu2 |
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|
{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6y3h/5CzFiYvB/2025-02-01_13-39-58/6y3h.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6y3h/5CzFiYvB/2025-02-01_13-39-58/em.cpt'}
|
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.95, 'temperature': 211.38}}
|
-10009.8887 | 2025-02-01 13:55:48 | 600 | 5 | 1500 | 1.000000 | 5 |
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|
| 16543 | 650b62e5-098b-4e11-aa1f-63a9913d7bc3 | 2pad | 2025-02-01 13:37:50 | 2025-02-01 15:43:48 | 1 | No | No | 5Cg5QgjMfRqBC6bh8X4PDbQi7UzVRn9eyWXsB8gkyfppFPPy | 5CouGodv6q3XNZg7t5SPRyFfm5B2axYpaqPhkPsaoG7YqVRJ |
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|
{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2pad/5Cg5QgjM/2025-02-01_13-37-48/2pad.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2pad/5Cg5QgjM/2025-02-01_13-37-48/em.cpt'}
|
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.99, 'temperature': 290.82}}
|
-8825.1680 | 2025-02-01 15:11:57 | 600 | 5 | 1500 | 1.000000 | 5 |
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|
| 16542 | 45bc3f3f-6b41-4f5a-abe0-132ddd712745 | 1gc9 | 2025-02-01 13:37:07 | 2025-02-01 14:59:15 | 1 | No | No | 5CzFiYvBhg9e3uNbPycSob9jiRX1o8ZNWigxWwk8YEYBgZ3J | 5EsKitVxPCqi4jA2GMTw3cne8zyZ1vGYwCWAmrryM2FikJEF |
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|
{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1gc9/5CzFiYvB/2025-02-01_13-37-06/1gc9.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1gc9/5CzFiYvB/2025-02-01_13-37-06/em.cpt'}
|
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.9, 'temperature': 360.38}}
|
-17045.7305 | 2025-02-01 14:25:58 | 600 | 7 | 1500 | 1.000000 | 5 |
['https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1gc9/5CzFiYvB/5FRHk95S/2025-02-01_14-59-21/md_0_1.cpt', 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1gc9/5CzFiYvB/5DXiys3z/2025-02-01_14-59-22/md_0_1.cpt', 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1gc9/5CzFiYvB/5EsKitVx/2025-02-01_14-59-22/md_0_1.cpt', 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1gc9/5CzFiYvB/5H5wXPTT/2025-02-01_14-59-22/md_0_1_old.cpt', 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/1gc9/5CzFiYvB/5GBzJfFq/2025-02-01_14-59-23/md_0_1_old.cpt']
|
| 16515 | 958724f5-6741-480d-bc22-74af6bfcf5c4 | 4zqa | 2025-02-01 13:36:00 | 2025-02-01 15:52:28 | 1 | No | No | 5F4tQyWrhfGVcNhoqeiNsR6KjD4wMZ2kfhLj4oHYuyHbZAc3 | 5DcKLuwDjpPAACbzdsKsN9W1pGGipyhHhe9oRZUPMWLrQi49 |
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|
{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4zqa/5F4tQyWr/2025-02-01_13-35-58/4zqa.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4zqa/5F4tQyWr/2025-02-01_13-35-58/em.cpt'}
|
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.99, 'temperature': 389.79}}
|
-11229.2305 | 2025-02-01 14:49:07 | 600 | 5 | 1500 | 1.000000 | 5 |
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|
| 16514 | f2bb0d2a-1892-4f81-9883-fda1fe5941ad | 3pat | 2025-02-01 13:35:49 | 2025-02-01 15:48:56 | 1 | No | No | 5F4tQyWrhfGVcNhoqeiNsR6KjD4wMZ2kfhLj4oHYuyHbZAc3 | 5F1boa8CkEwcJrxB1wEHUATQUVDQv3STKguk5qjs78iTxAHm |
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|
{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3pat/5F4tQyWr/2025-02-01_13-35-48/3pat.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3pat/5F4tQyWr/2025-02-01_13-35-48/em.cpt'}
|
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 1.07, 'temperature': 263.54}}
|
-6590.4971 | 2025-02-01 14:45:58 | 600 | 5 | 1500 | 1.000000 | 5 |
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|
| 16513 | 889e9bb3-7cb9-4348-a8c8-03b36e56495f | 1emw | 2025-02-01 13:34:39 | 2025-02-01 15:45:14 | 1 | No | No | 5F4tQyWrhfGVcNhoqeiNsR6KjD4wMZ2kfhLj4oHYuyHbZAc3 | 5EbgU56iyVtTfVXb5Tr1xe642c6T4HphNNYFM19xT3nXHyM9 |
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|
{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1emw/5F4tQyWr/2025-02-01_13-34-38/1emw.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1emw/5F4tQyWr/2025-02-01_13-34-38/em.cpt'}
|
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.07, 'temperature': 297.6}}
|
-9472.2197 | 2025-02-01 14:42:46 | 600 | 5 | 1500 | 1.000000 | 5 |
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|
| 16541 | 1a31aefa-03ae-486b-a264-70c64c4734d9 | 1c3q | 2025-02-01 13:33:31 | 2025-02-01 16:20:22 | 1 | No | No | 5F2CsUDVbRbVMXTh9fAzF9GacjVX7UapvRxidrxe7z8BYckQ | 5GutyMJ27zBdzs71Gv4MLMLTUxkrCd4WGsjqAXh8d6vSzNyt |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1c3q/5F2CsUDV/2025-02-01_13-33-29/1c3q.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1c3q/5F2CsUDV/2025-02-01_13-33-29/em.cpt'}
|
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.05, 'temperature': 248.35}}
|
-60827.6992 | 2025-02-01 15:40:39 | 600 | 5 | 1500 | 1.000000 | 5 |
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| 16540 | 3a4e4454-118f-4e89-a4a9-414321d20932 | 1wfr | 2025-02-01 13:33:08 | 2025-02-01 15:44:47 | 1 | No | No | 5HYk8DMKWK8TJyPzZJ9vmZk7B5NPCgjnZoyZ1ZsB54RXdN47 | 5DyitGMUNyspqhtQfHxRubH55djvPdzbCwpGU2qmaCGqjnti |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1wfr/5HYk8DMK/2025-02-01_13-33-06/1wfr.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1wfr/5HYk8DMK/2025-02-01_13-33-06/em.cpt'}
|
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.05, 'temperature': 202.61}}
|
-12975.7334 | 2025-02-01 14:36:41 | 600 | 5 | 1500 | 1.000000 | 5 |
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| 16539 | 8e38b3da-8a8a-496a-94a9-65c78b306b92 | 1uf5 | 2025-02-01 13:31:59 | 2025-02-01 15:43:04 | 1 | No | No | 5HYk8DMKWK8TJyPzZJ9vmZk7B5NPCgjnZoyZ1ZsB54RXdN47 | 5FFFNMincUahXVXHJdt1oP197NHAP3okufMqx23hKxdevSm9 |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1uf5/5HYk8DMK/2025-02-01_13-31-56/1uf5.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1uf5/5HYk8DMK/2025-02-01_13-31-56/em.cpt'}
|
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.98, 'temperature': 303.09}}
|
-52860.2070 | 2025-02-01 14:35:07 | 600 | 5 | 1500 | 1.000000 | 5 |
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| 16537 | ddaf67cb-6a97-48a2-b6e1-ba6abbc847ba | 7wgk | 2025-02-01 13:28:49 | 2025-02-01 15:40:15 | 1 | No | No | 5HYk8DMKWK8TJyPzZJ9vmZk7B5NPCgjnZoyZ1ZsB54RXdN47 | 5HQV4JrBBUY4feAERXTwsJH2q6yuyasVnre3rkfLyKLMqJFe |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/7wgk/5HYk8DMK/2025-02-01_13-28-47/7wgk.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/7wgk/5HYk8DMK/2025-02-01_13-28-47/em.cpt'}
|
{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 0.9, 'temperature': 385.73}}
|
-38539.3477 | 2025-02-01 14:32:23 | 600 | 5 | 1500 | 1.000000 | 5 |
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| 16536 | 9ce7dfe4-a1e6-46c9-a11f-94c52f60f7cf | 2zsz | 2025-02-01 13:25:40 | 2025-02-01 18:37:05 | 1 | No | No | 5HEo565WAy4Dbq3Sv271SAi7syBSofyfhhwRNjFNSM2gP9M2 | 5FqatghHTSnbtwBTsRAYedFQ11GXXQRRFYuGejgb8LMaS4Sg |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2zsz/5HEo565W/2025-02-01_13-25-40/2zsz.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2zsz/5HEo565W/2025-02-01_13-25-40/em.cpt'}
|
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 1.08, 'temperature': 375.01}}
|
-5168.7510 | 2025-02-01 15:42:24 | 600 | 5 | 1500 | 1.000000 | 5 |
['https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2zsz/5HEo565W/5DXvZ6kW/2025-02-01_18-37-10/md_0_1.cpt', 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2zsz/5HEo565W/5EkYTG9y/2025-02-01_18-37-18/md_0_1.cpt', 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2zsz/5HEo565W/5FqatghH/2025-02-01_18-37-19/md_0_1.cpt', 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2zsz/5HEo565W/5E4Sun3n/2025-02-01_18-37-19/md_0_1.cpt', 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2zsz/5HEo565W/5DP14rou/2025-02-01_18-37-19/md_0_1.cpt', 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2zsz/5HEo565W/5F7eRZaJ/2025-02-01_18-37-19/md_0_1.cpt', 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2zsz/5HEo565W/5GpsZaPf/2025-02-01_18-37-19/md_0_1.cpt', 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2zsz/5HEo565W/5DS3joaF/2025-02-01_18-37-19/md_0_1.cpt', 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2zsz/5HEo565W/5HdFjgzv/2025-02-01_18-37-19/md_0_1.cpt', 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/outputs/2zsz/5HEo565W/5EsK8GE1/2025-02-01_18-37-19/md_0_1.cpt']
|
| 16505 | f2e643fa-0d41-4c0f-b8aa-8da553c59dd1 | 6pks | 2025-02-01 13:19:57 | 2025-02-01 15:31:04 | 1 | No | No | 5F4tQyWrhfGVcNhoqeiNsR6KjD4wMZ2kfhLj4oHYuyHbZAc3 | 5HTGnSe51ciZ4dUy3QrmHaxYg7tFhUcWVWcqugaeRB15Mdq5 |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6pks/5F4tQyWr/2025-02-01_13-19-55/6pks.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/6pks/5F4tQyWr/2025-02-01_13-19-55/em.cpt'}
|
{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 1.01, 'temperature': 268.65}}
|
-10700.0293 | 2025-02-01 15:06:02 | 600 | 5 | 1500 | 1.000000 | 5 |
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|
| 16534 | 87202d68-a8f3-4109-90f8-b83184920c7c | 7tod | 2025-02-01 13:17:12 | 2025-02-01 15:31:52 | 1 | No | No | 5GKH9FPPnWSUoeeTJp19wVtd84XqFW4pyK2ijV2GsFbhTrP1 | 5DdAr5UwntGeS4VJJGf3UZLXrMn27mJxqrhQ7WPTUQv6t8QA |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/7tod/5GKH9FPP/2025-02-01_13-17-10/7tod.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/7tod/5GKH9FPP/2025-02-01_13-17-10/em.cpt'}
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{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.09, 'temperature': 326.13}}
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-10951.6816 | 2025-02-01 14:33:04 | 600 | 5 | 1500 | 1.000000 | 5 |
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| 16533 | 8deec0d4-c5b5-4b0e-bbeb-ad5ce73ba251 | 4r0u | 2025-02-01 13:15:16 | 2025-02-01 14:06:24 | 1 | No | No | 5CzFiYvBhg9e3uNbPycSob9jiRX1o8ZNWigxWwk8YEYBgZ3J | 5E4Sun3ne3iC66F71XE9wjopWLJu5s7X48W6CycxgdqaCkPh |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4r0u/5CzFiYvB/2025-02-01_13-15-14/4r0u.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/4r0u/5CzFiYvB/2025-02-01_13-15-14/em.cpt'}
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{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.06, 'temperature': 282.57}}
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-755.2538 | 2025-02-01 13:40:42 | 600 | 5 | 1500 | 1.000000 | 5 |
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| 16532 | 96d030db-f8fe-4e94-acdc-c50d598ee611 | 1b90 | 2025-02-01 13:09:15 | 2025-02-01 15:25:12 | 1 | No | No | 5Cg5QgjMfRqBC6bh8X4PDbQi7UzVRn9eyWXsB8gkyfppFPPy | 5Gy8GULqeaHCkjyZzWFk1XDL3FpP6vQeC6bvk4dAbMg22viQ |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1b90/5Cg5QgjM/2025-02-01_13-09-13/1b90.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1b90/5Cg5QgjM/2025-02-01_13-09-13/em.cpt'}
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{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.95, 'temperature': 353.05}}
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-11029.2832 | 2025-02-01 14:42:31 | 600 | 5 | 1500 | 1.000000 | 5 |
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| 16493 | 1d9a46eb-bcb2-4e18-9273-95d436a622bd | 3id4 | 2025-02-01 13:07:44 | 2025-02-01 15:27:42 | 1 | No | No | 5F4tQyWrhfGVcNhoqeiNsR6KjD4wMZ2kfhLj4oHYuyHbZAc3 | 5GxjqYXtKR4TwWDbBAQ1sDhMbhTwvJKzXmEEVDooh3jbHAsJ |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3id4/5F4tQyWr/2025-02-01_13-07-42/3id4.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3id4/5F4tQyWr/2025-02-01_13-07-42/em.cpt'}
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{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.06, 'temperature': 350.42}}
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-6310.6479 | 2025-02-01 14:37:59 | 600 | 6 | 1500 | 1.000000 | 5 |
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| 16531 | 871784a8-0857-4629-be10-ab389e34a5c3 | 1izh | 2025-02-01 13:07:39 | 2025-02-01 15:19:14 | 1 | No | No | 5Cg5QgjMfRqBC6bh8X4PDbQi7UzVRn9eyWXsB8gkyfppFPPy | 5EnT7oy4cVtbW9oxPsMCNg7TquZqWAEUtPeKfGnG1Y4Dd5NJ |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1izh/5Cg5QgjM/2025-02-01_13-07-38/1izh.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/1izh/5Cg5QgjM/2025-02-01_13-07-38/em.cpt'}
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{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 0.94, 'temperature': 345.96}}
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-6089.2979 | 2025-02-01 14:13:26 | 600 | 5 | 1500 | 1.000000 | 5 |
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| 16492 | 526dad83-1657-4e89-9c31-205086ddf2db | 7r9m | 2025-02-01 13:05:56 | 2025-02-01 15:27:07 | 1 | No | No | 5F4tQyWrhfGVcNhoqeiNsR6KjD4wMZ2kfhLj4oHYuyHbZAc3 | 5HpDuDJbwWYw9qcTe7NrrZsyEkHyD6H1H9mNHS8vwGHpwcAr |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/7r9m/5F4tQyWr/2025-02-01_13-05-55/7r9m.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/7r9m/5F4tQyWr/2025-02-01_13-05-55/em.cpt'}
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{'ff': 'charmm36.xml', 'box': 'cube', 'water': 'charmm36/water.xml', 'system_kwargs': {'friction': 1.0, 'temperature': 250.9}}
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-34944.9570 | 2025-02-01 15:01:49 | 600 | 6 | 1500 | 1.000000 | 5 |
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| 16530 | 75edd189-3f11-4f2e-9982-0160a1ae3591 | 2knc | 2025-02-01 13:02:21 | 2025-02-01 15:10:37 | 1 | No | No | 5HYk8DMKWK8TJyPzZJ9vmZk7B5NPCgjnZoyZ1ZsB54RXdN47 | 5HdRGSwcW71DojYNfXUtiEnRGzJGuhbNErHGLfUsjHqnmnpn |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2knc/5HYk8DMK/2025-02-01_13-02-20/2knc.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/2knc/5HYk8DMK/2025-02-01_13-02-20/em.cpt'}
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{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.0, 'temperature': 367.04}}
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-10232.5977 | 2025-02-01 14:10:23 | 600 | 5 | 1500 | 1.000000 | 5 |
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| 16529 | 86936f4a-a10e-4996-9a69-14ef8fb72b30 | 3fcf | 2025-02-01 13:02:05 | 2025-02-01 18:31:37 | 1 | No | No | 5HEo565WAy4Dbq3Sv271SAi7syBSofyfhhwRNjFNSM2gP9M2 | 5DAAjjm6Etic694238BZqYt3AhgoAgbwDhRnB1VGH5vyp4RG |
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{'pdb': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3fcf/5HEo565W/2025-02-01_12-56-39/3fcf.pdb', 'cpt': 'https://nyc3.digitaloceanspaces.com/vali-s3-demo-do/inputs/3fcf/5HEo565W/2025-02-01_12-56-39/em.cpt'}
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{'ff': 'amber14-all.xml', 'box': 'cube', 'water': 'amber14/tip3pfb.xml', 'system_kwargs': {'friction': 1.07, 'temperature': 235.77}}
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-17385.0703 | 2025-02-01 15:37:05 | 600 | 5 | 1500 | 1.000000 | 5 |
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