Simon Gravelle

Computer physicist in soft matter and fluids at interfaces in LIPhy, UGA, CNRS

What I share here on GitHub:

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

Main open-source projects:

• LAMMPS tutorials 🔗 LAMMPS step-by-step guides for absolute beginners
• GROMACS tutorials 🔗 GROMACS 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)
• MAICoS 🔗 molecular analysis of interfacial and confined systems

Youtube channel

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