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25.6 MB

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History: 49 commits

lcolonn's picture

Remove orphaned sampling.zip (data merged into folding_stability.zip)

d68a4a4 verified about 12 hours ago

.gitattributes

2.46 kB
initial commit about 1 year ago
README.md

360 Bytes
Create README.md (#3) about 1 year ago
bond_length_distribution.zip
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2.34 kB
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Upload bond_length_distribution.zip (#14) 10 months ago
conformer_selection.zip
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3.58 MB
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feat: add folmsbee to conformer selection (#17) 2 months ago
dihedral_scan.zip
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3.09 MB
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Upload dihedral_scan.zip 12 months ago
folding_stability.zip

386 kB
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Update folding_stability.zip: villin + shared sampling data (flat layout) (#26) about 12 hours ago
noncovalent_interactions.zip
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Upload noncovalent_interactions.zip 11 months ago
nudged_elastic_band.zip
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Upload nudged_elastic_band.zip (#12) 10 months ago
nve_energy_conservation.zip
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Upload nve_energy_conservation.zip (#20) about 1 month ago
reactivity.zip
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11.5 MB
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Upload reactivity.zip 11 months ago
reference_geometry_stability.zip
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87.9 kB
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feat: rename small molecule minimization -> reference geometry stability 8 months ago
ring_planarity.zip
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2.49 kB
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Upload bond length, ring planarity and small molecule minimization (#13) 10 months ago
scaling.zip
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2.2 MB
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Upload scaling.zip 11 months ago
solvent_radial_distribution.zip
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82.9 kB
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Use equilibriated CCl4 (#23) 21 days ago
stability.zip
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Upload stability.zip (#11) 10 months ago
tautomers.zip
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Upload tautomers.zip 11 months ago
water_radial_distribution.zip
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46.9 kB
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Update molecular liquids (#22) 21 days ago