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History: 45 commits

lcolonn's picture

feat: use equilibriated CCl4

bbc6e80 3 months ago

.gitattributes

2.46 kB
initial commit about 1 year ago
README.md

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Create README.md (#3) about 1 year ago
bond_length_distribution.zip
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Upload bond_length_distribution.zip (#14) 12 months ago
conformer_selection.zip
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3.58 MB
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feat: add folmsbee to conformer selection (#17) 4 months ago
dihedral_scan.zip
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Upload dihedral_scan.zip about 1 year ago
folding_stability.zip
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Upload folding_stability.zip (#19) 3 months ago
noncovalent_interactions.zip
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Upload noncovalent_interactions.zip about 1 year ago
nudged_elastic_band.zip
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Upload nudged_elastic_band.zip (#12) 12 months ago
nve_energy_conservation.zip
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Upload nve_energy_conservation.zip (#20) 3 months ago
reactivity.zip
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Upload reactivity.zip about 1 year ago
reference_geometry_stability.zip
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feat: rename small molecule minimization -> reference geometry stability 10 months ago
ring_planarity.zip
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Upload bond length, ring planarity and small molecule minimization (#13) 12 months ago
sampling.zip
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update-biomolecules (#15) 10 months ago
scaling.zip
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Upload scaling.zip about 1 year ago
solvent_radial_distribution.zip
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feat: use equilibriated CCl4 3 months ago
stability.zip
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Upload stability.zip (#11) 12 months ago
tautomers.zip
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Upload tautomers.zip about 1 year ago
water_radial_distribution.zip
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Update molecular liquids (#22) 3 months ago