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26.1 MB

4 contributors

History: 47 commits

lcolonn's picture

feat: add unsolvated villin pdb

6c8c196 about 13 hours ago

.gitattributes

2.46 kB
initial commit about 1 year ago
README.md

360 Bytes
Create README.md (#3) 12 months 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

521 kB
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feat: add unsolvated villin pdb about 13 hours ago
noncovalent_interactions.zip
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3.01 MB
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Upload noncovalent_interactions.zip 11 months ago
nudged_elastic_band.zip
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90.8 kB
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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
sampling.zip
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405 kB
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update-biomolecules (#15) 8 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) 19 days ago
stability.zip
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218 kB
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Upload stability.zip (#11) 10 months ago
tautomers.zip
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1.28 MB
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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) 19 days ago