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Name flexible_molecules_JCP2021
Extended ID flexible_molecules_JCP2021_Vassilev-GalindoFonsecaPoltavskyTkatchenko__DS_i23sbm1o45sj_0
Description Configurations of azobenzene featuring a cis to trans thermal inversion through three channels: inversion, rotation, and rotation assisted by inversion; and configurations of glycine as a simpler comparison molecule. All calculations were performed in FHI-aims software using the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with the Tkatchenko-Scheffler (TS) method to account for van der Waals (vdW) interactions. The azobenzene sets contain calculations from several different MD simulations, including two long simulations initialized at 300 K; short simulations (300 steps) initialized at 300 K and shorter (.5fs) timestep; four simulations, two starting from each of cis and trans isomer, at 750 K (initialized at 3000 K); and simulations at 50 K (initialized at 300 K). The glycine isomerization set was built using one MD simulation starting from each of two different minima. Initializatin and simulation temperature were 500 K.
Authors Valentin Vassilev-Galindo
Gregory Fonseca
Igor Poltavsky
Alexandre Tkatchenko
DOI 10.60732/71f8031b

Cite as: Vassilev-Galindo, V., Fonseca, G., Poltavsky, I., and Tkatchenko, A. "flexible molecules JCP2021." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (48.03%)
H (42.21%)
N (8.44%)
O (1.32%)
Number of Data Objects 69,182
Number of Configurations 69,182
Number of Atoms 1,520,340
Configuration Sets by Name Azobenzene_inversion — Configurations of Azobenzene relaxed through an inversion channel
Azobenzene_rotation_and_inversion — Configurations of Azobenzene relaxed through rotation assisted by inversion structure
Azobenzene_rotation — Configurations of Azobenzene relaxed through a rotation channel
Glycine — Configurations of Glycine starting from Ip and IIIp isomers
Configuration Sets by ID CS_ld46yhezxp41_0
Data Objects Too many to display
ColabFit ID DS_i23sbm1o45sj_0
Files colabfitspec.json

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