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"Oliver T. Unke",
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] | null | [] | null | null | null | -50,081.217708 | null | 1.629795 | 4.66126 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T14:56:05 | 3697651497133485368656087403934320323764267314145392708416583593643989254290941045032081341553307245679031532016075058756867435703486768341777734594179502 | PO_3697651497133485368656087 | null | null | null | [
"md22_AT-AT_2081"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 11071897151738988713247705807339655255269940105577515533815830383898320758751641406001664759438994168922376888346266536033118479961302505011267602161448533 | CO_1107189715173898871324770 | 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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