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Upload nve_energy_conservation.zip

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.gitattributes

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initial commit 12 months ago
README.md

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bond_length_distribution.zip
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Upload bond_length_distribution.zip (#14) 9 months ago
conformer_selection.zip
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feat: add folmsbee to conformer selection (#17) about 1 month ago
dihedral_scan.zip
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folding_stability.zip
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Upload folding_stability.zip (#19) 5 days ago
noncovalent_interactions.zip
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Upload noncovalent_interactions.zip 10 months ago
nudged_elastic_band.zip
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Upload nudged_elastic_band.zip (#12) 9 months ago
nve_energy_conservation.zip
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Upload nve_energy_conservation.zip about 18 hours ago
reactivity.zip
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Upload reactivity.zip 10 months ago
reference_geometry_stability.zip
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feat: rename small molecule minimization -> reference geometry stability 7 months ago
ring_planarity.zip
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Upload bond length, ring planarity and small molecule minimization (#13) 9 months ago
sampling.zip
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update-biomolecules (#15) 7 months ago
scaling.zip
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Upload scaling.zip 10 months ago
solvent_radial_distribution.zip
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stability.zip
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Upload stability.zip (#11) 9 months ago
tautomers.zip
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water_radial_distribution.zip
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