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] | null | [] | null | null | null | -50,081.177235 | null | 1.90176 | 5.962415 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:20:22 | 105690717080336181350838249553425398163522367563562922841834034819599098530978494070273686564878459841395189183635153840922135492952786482019542351656964 | PO_1056907170803361813508382 | null | null | null | [
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"Oliver T. Unke",
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] | null | [] | null | null | null | -50,081.287062 | null | 1.636739 | 3.560002 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:35:13 | 4387930684746559531922208242084214416171044537952154332131920999913904774119997461018735868827821134843619266300878353221525362721572210803323735417854565 | PO_4387930684746559531922208 | null | null | null | [
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"Oliver T. Unke",
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] | null | [] | null | null | null | -50,081.789126 | null | 1.557995 | 4.600112 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:34:11 | 747911318492352850099540392802992486340404417690197890498073340487698439335630724278499961132718810648942129994447424987207692796913740566069200097493804 | PO_7479113184923528500995403 | null | null | null | [
"md22_AT-AT_3692"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 2592225664344293384546834181594887152272327280852357269386424880013225150608186989096361780205686260909183037739925597614154378602834780577923158500486835 | CO_2592225664344293384546834 | MD22_AT_AT | [
"Stefan Chmiela",
"Valentin Vassilev-Galindo",
"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
"Alexandre Tkatchenko",
"Klaus-Robert Müller"
] | Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC} | [
"C",
"H",
"N",
"O"
] | 4 | 19,999 | 20,001 | 1,200,060 | 0 | 19,999 | 0 | 19,999 | 0 | 19,999 | -50,081.058815 | 0.225768 | 0 | 2023-12-01T23:24:59 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.3333333333333333,
0.36666666666666664,
0.23333333333333334,
0.06666666666666667
] | CC0-1.0 | {'source-publication': 'https://doi.org/10.1126/sciadv.adf0873', 'source-data': 'http://sgdml.org/', 'other': None} | 10.60732/3e801453 | 10775358422582224270499042887942434282022649429522670162902419769876441891219243980389007507223712799641938009572539669549945113269428991556737039047300460 | DS_eqt5dbhsmm68_0 | MD22_AT_AT__Chmiela-Vassilev-Galindo-Unke-Kabylda-Sauceda-Tkatchenko-Müller__DS_eqt5dbhsmm68_0 |
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