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] | null | [] | null | null | null | -50,081.751551 | null | 1.741489 | 4.708736 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:37:21 | 11508832781624322093543959457614864882326355909331884974272047441568533336499765960019338001575149327043119800557513728192227675818097574537042621737490163 | PO_1150883278162432209354395 | null | null | null | [
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"Oliver T. Unke",
"Adil Kabylda",
"Huziel E. Sauceda",
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] | null | [] | null | null | null | -50,081.520905 | null | 1.768306 | 4.334949 | {"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"} | MD_8281391655852507181021651 | 2024-08-16T15:42:02 | 3661391934454800396869603575371416157961289578279035569525221144837024956951137066614135837333679862854818598481514846803454008362909064031278672061869242 | PO_3661391934454800396869603 | null | null | null | [
"md22_AT-AT_17111"
] | [
"DS_eqt5dbhsmm68_0"
] | 2023-12-02T04:20:44 | 9990827195837356136899832373222114274554147973939145138619885219671819702440188248781560555391734491853064861189477540298221207890521432463575576842173409 | CO_9990827195837356136899832 | 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 | [
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] | [
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] | 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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