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Name Chig-AIMD_random_test
Extended ID Chig-AIMD_random_test_WangHeLiShaoLiu__DS_e08dhew7z0r6_0
Description Test 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
Elements C (37.35%)
H (43.98%)
N (6.63%)
O (12.05%)
Number of Data Objects 199,000
Number of Configurations 199,000
Number of Atoms 33,034,000
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_e08dhew7z0r6_0
Files colabfitspec.json

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