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

Cite this

Costa, J. L. L. F. S. (Creator), Simionesie, D. (Creator), Zhang, Z. J. (Creator), Mulheran, P. (Creator) (23 May 2016). Aggregation of model asphaltenes - a Molecular Dynamics study. University of Strathclyde. heptane(.itp), em(.mdp), HTBHBC(.itp), HTBHBC(.pdb), mdrun(.mdp), mHTBHBC(.itp), mHTBHBC(.pdb), npt(.mdp), nvt(.mdp), single_heptane(.gro), htbmv(.mp4), mHTBmv(.mp4). 10.15129/bbd7ee68-2b55-4c75-8c9c-0db2154371b2