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    29 repositories

    • 5nwh_15560442

      Public
      0•0•0•0•Updated Jun 11, 2024Jun 11, 2024

    • 5nwh_6780

      Public
      0•0•0•0•Updated Jun 9, 2024Jun 9, 2024

    • autodocking-utils

      Public
      Docker implementation of autodocking, openbabel, rdkit and lots of molecular dynamics utilities.
      molecular-dynamicspython3rdkitopenbabelautodocking
      Dockerfile
      •0•0•0•0•Updated Apr 14, 2024Apr 14, 2024

    • xvg-plotter

      Public
      XVG Plotter is a plotting tool for xvg files based on streamlit library.
      pythonmolecular-dynamicsxvgstreamlit
      Python
      •0•0•0•0•Updated Mar 31, 2024Mar 31, 2024

    • s1a35_Ti_citrate

      Public
      0•0•0•0•Updated Mar 6, 2024Mar 6, 2024

    • molecular_dynamics_utils

      Public
      Dockerfile
      •
      MIT License
      •0•0•0•0•Updated Aug 30, 2023Aug 30, 2023

    • gromacs-docker

      Public
      Dockerfile for GROMACS
      Dockerfile
      •
      MIT License
      •19•0•0•0•Updated Aug 30, 2023Aug 30, 2023

    • biolab_preparation

      Public
      How to start biolab with Anaconda, Jupyter, streamlit, gromacs, ambertools etc.
      Apache License 2.0
      •0•0•0•0•Updated Aug 27, 2023Aug 27, 2023

    • md-silver-nps

      Public
      0•0•0•0•Updated May 9, 2023May 9, 2023

    • gromacs-hpccm-recipes-mult-stages

      Public
      HPCCM recipes for GROMACS container
      Python
      •3•0•0•0•Updated Jan 9, 2023Jan 9, 2023

    • gnina

      Public
      A deep learning framework for molecular docking
      C++
      •
      Apache License 2.0
      •147•0•0•0•Updated Jan 4, 2023Jan 4, 2023

    • containers

      Public
      Bioinformatics containers
      Dockerfile
      •
      Apache License 2.0
      •248•0•0•0•Updated Oct 14, 2022Oct 14, 2022

    • docker_tf_gro

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Oct 8, 2022Oct 8, 2022

    • react-ngl

      Public
      React wrapper for ngl
      TypeScript
      •
      MIT License
      •11•0•0•0•Updated Sep 16, 2022Sep 16, 2022

    • ngl

      Public
      WebGL protein viewer
      TypeScript
      •
      MIT License
      •170•0•0•0•Updated Sep 13, 2022Sep 13, 2022

    • gromacs_py

      Public
      Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a pdb file, create the simulation system (box, add water and ions) and run minimisation, equilibration and production run.
      Python
      •
      GNU General Public License v2.0
      •15•0•0•0•Updated Jul 5, 2022Jul 5, 2022

    • GromacsWrapper

      Public
      GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2021 supported).
      Python
      •
      GNU General Public License v3.0
      •53•0•0•0•Updated Jun 28, 2022Jun 28, 2022

    • gmxapi-tutorials

      Public
      Python examples and tutorial material for gmxapi 0.3 on GROMACS 2022
      Jupyter Notebook
      •
      MIT License
      •4•0•0•0•Updated Jun 7, 2022Jun 7, 2022

    • Jupyter_Dock

      Public
      Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
      Jupyter Notebook
      •
      MIT License
      •67•0•0•0•Updated May 23, 2022May 23, 2022

    • Jupyter_Dock_devel

      Public
      Python
      •
      MIT License
      •2•0•0•0•Updated Nov 24, 2021Nov 24, 2021

    • bio_python

      Public
      Python based bio and md analysis setup
      Jupyter Notebook
      •
      Apache License 2.0
      •0•0•0•0•Updated Nov 14, 2021Nov 14, 2021

    • 2021-10-20-febs-gromacs-tutorial

      Public
      GROMACS introduction tutorial for FEBS workshop
      Jupyter Notebook
      •1•0•0•0•Updated Oct 22, 2021Oct 22, 2021

    • Scripts_Notebooks

      Public
      Jupyter Notebook
      •2•0•0•0•Updated Sep 8, 2021Sep 8, 2021

    • pyvol

      Public
      volume calculation and segmentation
      Python
      •
      MIT License
      •13•0•0•0•Updated Jun 21, 2021Jun 21, 2021

    • dockernel

      Public
      Dockerized Jupyter kernels.
      Python
      •
      MIT License
      •15•0•0•0•Updated Apr 5, 2021Apr 5, 2021

    • gromacs-workshop-installation

      Public
      Installation instructions for Gromacs workshops
      Jupyter Notebook
      •4•0•0•0•Updated Jan 22, 2021Jan 22, 2021

    • GROMACS

      Public
      backup repo for doing experiments with GROMACS on SC20 virtual student cluster competition
      Jupyter Notebook
      •1•0•0•0•Updated Nov 13, 2020Nov 13, 2020

    • Molecular-dyamics-protein-in-water

      Public
      A tutorial to run molecular dynamics (protein in water) with Gromacs
      Jupyter Notebook
      •3•0•0•0•Updated Feb 21, 2020Feb 21, 2020

    • gmx_template

      Public
      This is a template/example of MD simulations using Gromacs
      Jupyter Notebook
      •2•0•0•0•Updated Dec 7, 2019Dec 7, 2019