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Upload nve_energy_conservation.zip (#20)

6c07ec1 5 days ago

.gitattributes
2.46 kB
initial commit 12 months ago
README.md
360 Bytes
Create README.md (#3) 11 months ago
bond_length_distribution.zip
2.34 kB
xet

Upload bond_length_distribution.zip (#14) 9 months ago
conformer_selection.zip
3.58 MB
xet

feat: add folmsbee to conformer selection (#17) about 1 month ago
dihedral_scan.zip
3.09 MB
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Upload dihedral_scan.zip 11 months ago
folding_stability.zip
509 kB
xet

Upload folding_stability.zip (#19) 9 days ago
noncovalent_interactions.zip
3.01 MB
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Upload noncovalent_interactions.zip 10 months ago
nudged_elastic_band.zip
90.8 kB
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Upload nudged_elastic_band.zip (#12) 9 months ago
nve_energy_conservation.zip
61.2 kB
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Upload nve_energy_conservation.zip (#20) 5 days ago
reactivity.zip
11.5 MB
xet

Upload reactivity.zip 10 months ago
reference_geometry_stability.zip
87.9 kB
xet

feat: rename small molecule minimization -> reference geometry stability 7 months ago
ring_planarity.zip
2.49 kB
xet

Upload bond length, ring planarity and small molecule minimization (#13) 9 months ago
sampling.zip
405 kB
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update-biomolecules (#15) 7 months ago
scaling.zip
2.2 MB
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Upload scaling.zip 10 months ago
solvent_radial_distribution.zip
77.7 kB
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Upload solvent_radial_distribution.zip 11 months ago
stability.zip
218 kB
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Upload stability.zip (#11) 9 months ago
tautomers.zip
1.28 MB
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Upload tautomers.zip 10 months ago
water_radial_distribution.zip
45.3 kB
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Upload water_radial_distribution.zip 11 months ago