Registry of MDAnalysis Toolkits (MDAKits)
- The MDAKit registry contains a list of all MDAKits which have been added to this repository. The aim of this registry is to:
Inform members of the community about existing MDAKits
Provide sufficient details to allow others to use and potentially participate in the development of the MDAKits
Provide information about the current state of the MDAKits and how they interact with the latest versions of MDAnalysis
Each of the MDAKits in the following table links to a page with more details about what the MDAKits do, how they can be installed and how to participate in their development.
MDAKit |
Keywords |
Authors |
CI badges |
---|---|---|---|
pores, ion channels, transporters, HOLE |
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transformations, TUI |
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Molecular Dynamics, Confined Systems |
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membranes, curvature, molecular dynamics |
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Surface analysis, Intrinsic properties |
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lipids, membranes |
lilyminium |
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OpenMM, Reporters |
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clustering, machine-learning, algorithms, molecular-dynamics, protein-refinement |
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drug-design, cheminformatics, molecular-dynamics |
Cédric Bouysset |
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transport properties, molecular dynamics |
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SASA, FreeSASA, ShrakeRupley, LeeRichards |
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Lipids, Lipids order parameters, SCD, Lipid metrics, Lipid study |
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membranes, molecular dynamics, nanodomains, microdomains, machine learning |
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similarity, paths, metrics |
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structure analysis, conformation checks |
IAlibay |
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spyrmsd, RMSD, symmetry-corrected RMSD, drug discovery |
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pKa, protein |
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command line interface, molecular-dynamics |
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ensemble, similarity, covariance, PCA |
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water, hydrogenbonds, MSD |
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streaming, trajectory, zarr, h5md, hdf5, AWS S3 Buckets, Google Cloud Buckets, Azure Blob Storage, Azure Data Lake |
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chemistry, electrolytes, solvation structure |
orionarcher, hmacdope, laurlee, IAlibay |