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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

Simon Gravelle's Projects

atb2lammps icon atb2lammps

Convert files from the ATB repository to LAMMPS format

dos-vacf-lammps icon dos-vacf-lammps

Python script for calculating vibrational density of states (DOS) from LAMMPS dump file

mcdiff icon mcdiff

Monte Carlo method to obtain diffusion constants

nmrformd icon nmrformd

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

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