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

• LAMMPS tutorials -- Guides for LAMMPS beginners
• MDCourse -- Step-by-Step Molecular Simulations with Python
• NMRDforMD -- Calculation of NMR relaxation time from simulation
• 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