Examples – Atomes Web Site

Example files for Atoms are provided bellow, with a list of project files, and a list of workspace files (collection of projects).

Atomes workspace files, collection of projects (*.awf, archived in *.tar.bz2 for download)

Workspace used in the analysis chapter of the user manual.

Workspace used in the visualization chapter of the user manual.

Nickel-Phthalocyanine molcules, 512 atoms

Nickel-Phthalocyanine molecules, 320 000 atoms

Example 7 from the DL-POLY manual: 124078 atoms, 21 MD steps, NPT ensemble

Ge₂Se₃ liquid with ring statistics, 120 atoms

GeS₂ glass, 258 atoms, 500 MD steps NVE ensemble

SARS-CoV-2 spike, 6790 atoms

3HIV-1 capsid, 2 440 800 atoms

(Na₂O)_0.35 [(P₂0₅)_1-x (B₂0₃)_x]_0.65 with x = 0.2, 5974 atoms

Ribosomal subunit from Deinococcus radiodurans complexed with the pleuromutilin derivative SB-571519, 59 610 atoms

gSiO₂ with ring statistics and custom color map, 3000 atoms

gSiO₂ glass, 3 000 000 atoms

Modified gSiO₂ glass after surface creation and passivation (by H₂O and S atoms) 2 480 752 atoms