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@bkellerlab

Keller lab, Freie Universität Berlin

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  1. molecularRotationalGrids molecularRotationalGrids Public

    package to generate relative rotational positions and orientations of two molecular structures

    Python 17 1

  2. CommonNNClustering CommonNNClustering Public

    Cython 10 1

  3. GSD_BAOA_BAOAB GSD_BAOA_BAOAB Public

    S.Kieninger, B.G. Keller, "GROMACS Stochastic Dynamics and BAOAB are equivalent configurational sampling algorithms", Journal of Chemical Theory and Computation, 18(10), 5792-5798. https://doi.org/…

    Python 2

  4. LennardJonesMD LennardJonesMD Public

    Python 2 4

  5. KineticsSandbox KineticsSandbox Public

    Jupyter Notebook 1

  6. reweightingtools reweightingtools Public

    Software package collection for dynamical Girsanov path reweighting

    Python 1 2

Repositories

Showing 10 of 12 repositories
  • molecularRotationalGrids Public

    package to generate relative rotational positions and orientations of two molecular structures

    bkellerlab/molecularRotationalGrids's past year of commit activity
    Python 17 1 5 0 Updated Jun 15, 2026
  • KineticsSandbox Public
    bkellerlab/KineticsSandbox's past year of commit activity
    Jupyter Notebook 1 MIT 0 18 0 Updated Jan 28, 2026
  • CommonNNClustering Public
    bkellerlab/CommonNNClustering's past year of commit activity
    Cython 10 MIT 1 0 0 Updated Dec 5, 2025
  • LennardJonesMD Public
    bkellerlab/LennardJonesMD's past year of commit activity
    Python 2 MIT 4 1 1 Updated Jun 18, 2025
  • CorrelationFunctions_and_Thermostats Public
    bkellerlab/CorrelationFunctions_and_Thermostats's past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated May 22, 2025
  • reweightingtools Public

    Software package collection for dynamical Girsanov path reweighting

    bkellerlab/reweightingtools's past year of commit activity
    Python 1 2 0 0 Updated Nov 21, 2024
  • hFF03_hydrogels Public
    bkellerlab/hFF03_hydrogels's past year of commit activity
    Julia 0 1 0 0 Updated Apr 3, 2024
  • openmmtools Public

    Girsanov path reweighting factors from openMM simulations

    bkellerlab/openmmtools's past year of commit activity
    Python 0 MIT 0 0 0 Updated Mar 6, 2024
  • deeptime Public

    Girsanov path reweighting for Markov state models in deeptime

    bkellerlab/deeptime's past year of commit activity
    Python 0 LGPL-3.0 1 1 0 Updated Mar 6, 2024
  • MINPP1_reactionNetwork Public

    Nguyen Trung, M., Kieninger, S., ... B. G. Keller, Fiedler, D. (2022). "Stable isotopomers of myo-inositol to uncover the complex MINPP1-dependent inositol phosphate network", ACS Central Science, 8(12), 1683-1694. https://doi.org/10.1021/acscentsci.2c01032

    bkellerlab/MINPP1_reactionNetwork's past year of commit activity
    Python 0 0 0 0 Updated Sep 26, 2023
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