Dataset

Chig-AIMD_random_val




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Name :
Chig-AIMD_random_val
ColabFit ID :
Description :
Validation configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
Authors :
Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Yan Liu
DOI :
10.60732/28c9171d https://commons.datacite.org/doi.org/10.60732/28c9171d https://doi.datacite.org/dois/10.60732%2F28c9171d https://doi.org/10.60732/28c9171d Cite as: Wang, T., He, X., Li, M., Shao, B., and Liu, T. "Chig-AIMD random val." ColabFit, 2023. https://doi.org/10.60732/28c9171d.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
198,985
Num. Atoms :
33,031,510
Downloads :
52
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (37.35%) H (43.98%) N (6.63%) O (12.05%)
Methods :
DFT-M06-2X
Software :
ORCA 4.2.1
Configuration Sets by Name :
Configuration Sets by ID :

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