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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

    Python

1,068 contributions in the last year

Dec Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Mon Wed Fri

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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