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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

@lammps @lammpstutorials @mdcourse @gromacstutorials @Countoscope @NMRDfromMD @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
  • Org 3 NMRDforMD -- Calculation of NMR relaxation time from simulation
  • Org 4 GROMACS tutorials -- Guides for GROMACS beginners

Other projects:

  • MAICoS - molecular analysis of interfacial and confined systems
  • Countoscope - couting molecules in boxes
  • Youtube - videos from molecular simulations

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

    255 103

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

    LAMMPS tutorials for both beginners and advanced users

    Shell 113 20

  3. simongravelle.github.io simongravelle.github.io Public

    Simple hugo academic theme for scientist personal page

    SCSS 110 39

  4. gromacstutorials/gromacstutorials.github.io gromacstutorials/gromacstutorials.github.io Public

    Repository of the gromacstutorials webpage

    11 1

  5. publication-data publication-data Public

    Data and scripts from recent publications

    Jupyter Notebook 8

  6. NMRDfromMD/nmrdfrommd NMRDfromMD/nmrdfrommd Public

    This repository contains the NMRDfromMD Python package.

    Python 1