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@computational-chemistry-uva

CompChem group @UvA

computational chemistry group at HIMS

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  1. RASPA2 RASPA2 Public

    Forked from iRASPA/RASPA2

    Classical molecular simulation code

    C

  2. iRASPA-QT iRASPA-QT Public

    Forked from iRASPA/iRASPA-QT

    iRASPA for linux and windows

    C++

  3. iRASPA-COCOA iRASPA-COCOA Public

    Forked from iRASPA/iRASPA-COCOA

    iRASPA for macOS

    Swift

  4. RUPTURA RUPTURA Public

    Forked from iRASPA/RUPTURA

    C++

  5. FABULOUS FABULOUS Public

    Forked from Ensing-Laboratory/FABULOUS

    Ferry, Alberto, and Bernd's Ultimate Learning Of Useful Slow-coordinates

    Python

  6. PathCV PathCV Public

    Forked from Ensing-Laboratory/PathCV

    The source file for our implementation of the Path collective variable for the PLUMED software

    C++

Repositories

Showing 10 of 11 repositories
  • mdtools Public

    mdtools

    computational-chemistry-uva/mdtools’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Apr 10, 2024
  • NL2RI Public Forked from Ensing-Laboratory/NL2RI

    Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

    computational-chemistry-uva/NL2RI’s past year of commit activity
    Jupyter Notebook 0 MIT 2 0 0 Updated Jan 11, 2023
  • AutoLC-BO Public Forked from Ensing-Laboratory/AutoLC-BO

    Code related to publication titled: Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization

    computational-chemistry-uva/AutoLC-BO’s past year of commit activity
    Jupyter Notebook 0 5 0 0 Updated Jan 11, 2023
  • masterclass-22-09 Public Forked from Ensing-Laboratory/masterclass-22-09

    Repository of the data for the PLUMED Masterclass 22.9

    computational-chemistry-uva/masterclass-22-09’s past year of commit activity
    C++ 0 GPL-3.0 1 0 0 Updated Jan 9, 2023
  • Trace_IRC Public Forked from Ensing-Laboratory/Trace_IRC

    Tool to trace the minimum free energy pathway in a multidimensional free energy landscape computed using metadynamics.

    computational-chemistry-uva/Trace_IRC’s past year of commit activity
    C 0 MIT 2 0 0 Updated Jan 9, 2023
  • FABULOUS Public Forked from Ensing-Laboratory/FABULOUS

    Ferry, Alberto, and Bernd's Ultimate Learning Of Useful Slow-coordinates

    computational-chemistry-uva/FABULOUS’s past year of commit activity
    Python 0 LGPL-3.0 2 0 0 Updated Jan 8, 2023
  • PathCV Public Forked from Ensing-Laboratory/PathCV

    The source file for our implementation of the Path collective variable for the PLUMED software

    computational-chemistry-uva/PathCV’s past year of commit activity
    C++ 0 GPL-3.0 1 0 0 Updated Jan 8, 2023
  • RUPTURA Public Forked from iRASPA/RUPTURA
    computational-chemistry-uva/RUPTURA’s past year of commit activity
    C++ 0 7 0 0 Updated Jan 6, 2023
  • iRASPA-QT Public Forked from iRASPA/iRASPA-QT

    iRASPA for linux and windows

    computational-chemistry-uva/iRASPA-QT’s past year of commit activity
    C++ 0 GPL-3.0 10 0 0 Updated Nov 30, 2022
  • RASPA2 Public Forked from iRASPA/RASPA2

    Classical molecular simulation code

    computational-chemistry-uva/RASPA2’s past year of commit activity
    C 0 84 0 0 Updated Nov 25, 2022
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