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simongravelle/README.md

What I share here:

  • Molecular dynamics inputs for LAMMPS and GROMACS
  • Scripts for preparing and analyzing molecular dynamics simulations
  • Data from my recent publications

My main open-source projects:

  • LAMMPS tutorials 🔗 LAMMPS step-by-step guides for absolute beginners
  • NMRforMD 🔗 Python script for the calculation of H-NMR relaxation time
  • MDcourse 🔗 Learn molecular simulations using Python (under construction)

See also

  • MAICoS 🔗 molecular analysis of interfacial and confined systems
  • The gallery of molecules 🔗 high resolution molecules with scripts
  • ATB2LAMMPS 🔗 a LAMMPS molecule template generator

Pinned

  1. lammps-input-files lammps-input-files Public

    LAMMPS inputs and data files

    208 86

  2. nmrformd nmrformd Public

    NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.

    Python 18 4

  3. publication-data publication-data Public

    Data from recent publications

    Jupyter Notebook 2

  4. lammpstutorials/lammpstutorials.github.io lammpstutorials/lammpstutorials.github.io Public

    LAMMPS tutorials for both beginners and advanced users

    80 19

  5. gromacstutorials/gromacstutorials.github.io gromacstutorials/gromacstutorials.github.io Public

    Repository of the gromacstutorials webpage

    8

  6. PEGgenerator PEGgenerator Public

    Generate PEG topology for GROMACS and LAMMPS

    Jupyter Notebook 18 6