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    13 repositories

    • diffit

      Public
      C++
      •0•1•0•0•Updated Apr 28, 2026Apr 28, 2026

    • extended_guinier

      Public
      Python
      •0•0•0•0•Updated Jul 3, 2024Jul 3, 2024

    • Ising-Model

      Public
      Code for analyzing contact formation in molecular dynamics simulations
      C++
      •0•1•0•0•Updated May 7, 2024May 7, 2024

    • force_fields

      Public
      Force fields in various formats
      Python
      •22•26•1•0•Updated May 2, 2024May 2, 2024

    • ensemble_rdc

      Public
      Fits RDCs to ensembles
      C++
      •0•3•0•0•Updated Apr 24, 2023Apr 24, 2023

    • Boltzmann-Machine-DCA

      Public
      Implementation of direct coupling analysis (DCA) for proteins using a Boltzmann machine algorithm.
      C++
      •5•1•0•0•Updated Mar 4, 2022Mar 4, 2022

    • rc_opt

      Public
      Utitilies for calculating and optimizing reaction coordinates plus a bunch of random stuff
      C++
      •0•0•0•0•Updated Jan 27, 2022Jan 27, 2022

    • gromacs

      Public
      Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for cod…
      C++
      •
      Other
      •385•1•0•0•Updated Feb 2, 2021Feb 2, 2021

    • sawnu

      Public
      Python
      •0•0•0•0•Updated Nov 7, 2020Nov 7, 2020

    • gromacs-2019.4-cg

      Public
      gromacs with buckingham potential hacked to do various other things
      C++
      •
      Other
      •1•1•0•0•Updated Nov 25, 2019Nov 25, 2019

    • plumed2

      Public
      My own public branches for plumed2
      326•0•0•0•Updated Sep 16, 2016Sep 16, 2016

    • SamplingPaper

      Public
      Setup files and scripts to reproduce the sampling paper
      Python
      •1•0•0•0•Updated Aug 17, 2016Aug 17, 2016

    • GREMLIN_RF

      Public
      Enhanced GREMLIN results with random forests
      Python
      •2•1•0•0•Updated Feb 12, 2016Feb 12, 2016
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