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Achievements

Achievement: Pair ExtraordinaireAchievement: Pull Sharkx3Achievement: Starstruckx2Achievement: YOLOAchievement: QuickdrawAchievement: Arctic Code Vault Contributor

Achievements

Achievement: Pair ExtraordinaireAchievement: Pull Sharkx3Achievement: Starstruckx2Achievement: YOLOAchievement: QuickdrawAchievement: Arctic Code Vault Contributor

Organizations

@lammpstutorials @mdcourse @gromacstutorials @Countoscope @psm-compute

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simongravelle/README.md

Simon Gravelle

Computer physicist in soft matter and fluids at interfaces in LIPhy (UGA, CNRS), in Grenoble, France.

What I share here on GitHub:

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

My Primary GitHub Organizations

  • Org 1 LAMMPS tutorials -- Guides for LAMMPS beginners
  • Org 2 MDCourse -- Step-by-Step Molecular Simulations with Python

Other projects:

  • GROMACS tutorials 🔗 GROMACS step-by-step guides for absolute beginners
  • NMRforMD 🔗 Python script for the calculation of H-NMR relaxation time
  • MAICoS 🔗 molecular analysis of interfacial and confined systems
  • Videos 🔗 of molecular simulations, mostly done with LAMMPS and GROMACS

See also

  • The gallery of molecules 🔗 high-resolution molecules with scripts
  • ATB2LAMMPS 🔗 a LAMMPS molecule template generator
  • The plotting functions 🔗 that I use to generate my graphs

Pinned Loading

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

    LAMMPS inputs and data files

    244 100

  2. lammpstutorials/lammpstutorials.github.io lammpstutorials/lammpstutorials.github.io Public

    LAMMPS tutorials for both beginners and advanced users

    107 19

  3. gromacstutorials/gromacstutorials.github.io gromacstutorials/gromacstutorials.github.io Public

    Repository of the gromacstutorials webpage

    11 1

  4. nmrformd nmrformd Public

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

    Python 23 4

  5. PEGgenerator PEGgenerator Public

    Generate PEG topology for GROMACS and LAMMPS

    Jupyter Notebook 20 6

  6. publication-data publication-data Public

    Data and scripts from recent publications

    Jupyter Notebook 6