Aggregation of model asphaltenes - a Molecular Dynamics study

  • J.L.L.F.S. Costa (Creator)
  • Dorin Simionesie (Creator)
  • Z.J. Zhang (Creator)
  • Paul Mulheran (Creator)



Run scripts, data files and movies of the molecular dynamics trajectories generated:
1. GROMACS topology files *.itp for the solvent and model asphaltenes. The former has a .gro file, and the latter also have protein databank format files (*.pdb).
2. GROMACS pre-simulation parameter files (*.mdp) for the energy minimisation, NVT, and NPT stages.
3. GROMACS simulation parameter file mdrun.mdp.
4. Movies of trajectories *.mp4.
Date made available23 May 2016
PublisherUniversity of Strathclyde
Date of data production1 Jun 2015 - 31 May 2016

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