Repositories list

• mdtools

  Public
  mdtools

  Python

  •

  MIT License

  •0•0•0•0•Updated Apr 10, 2024Apr 10, 2024

• NL2RI

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

  Jupyter Notebook

  •

  MIT License

  •2•0•0•0•Updated Jan 11, 2023Jan 11, 2023

• AutoLC-BO

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

  Jupyter Notebook

  •5•0•0•0•Updated Jan 11, 2023Jan 11, 2023

• masterclass-22-09

  Public
  Repository of the data for the PLUMED Masterclass 22.9

  C++

  •

  GNU General Public License v3.0

  •1•0•0•0•Updated Jan 9, 2023Jan 9, 2023

• Trace_IRC

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

  C

  •

  MIT License

  •2•0•0•0•Updated Jan 9, 2023Jan 9, 2023

• FABULOUS

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

  Python

  •

  GNU Lesser General Public License v3.0

  •2•0•0•0•Updated Jan 8, 2023Jan 8, 2023

• PathCV

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

  C++

  •

  GNU General Public License v3.0

  •1•0•0•0•Updated Jan 8, 2023Jan 8, 2023

• RUPTURA

  Public
  C++

  •

  Other

  •7•0•0•0•Updated Jan 6, 2023Jan 6, 2023

• iRASPA-QT

  Public
  iRASPA for linux and windows

  C++

  •

  GNU General Public License v3.0

  •10•0•0•0•Updated Nov 30, 2022Nov 30, 2022

• RASPA2

  Public
  Classical molecular simulation code

  C

  •

  Other

  •83•0•0•0•Updated Nov 25, 2022Nov 25, 2022

• iRASPA-COCOA

  Public
  iRASPA for macOS

  Swift

  •2•0•0•0•Updated Jan 25, 2022Jan 25, 2022