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  1. MDAnalysis is a Python library to analyze molecular dynamics simulations.

    Python 927 493

  2. a logistics and persistence engine for the analysis of molecular dynamics trajectories

    Python 29 5

  3. An attempt at making a special subtype of MDAnalysis.Universe which allows a mapping scheme to be applied on the fly to an atomistic trajectory.

    Python 2 2

  4. Reading cif files with MDAnalysis


1,068 contributions in the last year

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Contribution activity

December 2022

Created a pull request in OpenFreeEnergy/gufe that received 8 comments

Protocoldagresult multiple results

Somewhat of a rebuttal to #102 Allows many ProtocolUnitResults per ProtocolUnit in a ProtocolDAGResult

+156 −52 8 comments
Opened 2 other pull requests in 1 repository

Created an issue in OpenFreeEnergy/cinnabar that received 1 comment

basic cli usage broken

Not sure how long this hasn't worked, but running the cli entrypoint with the given example csv doesn't work >>> cinnabar ./example.csv Traceback (…

1 comment
2 contributions in private repositories Dec 5

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