MolMod – an open access database of force fields for molecular simulations of fluids

@article{Stephan2019MolModA,
  title={MolMod – an open access database of force fields for molecular simulations of fluids},
  author={S. Stephan and M. Horsch and J. Vrabec and H. Hasse},
  journal={Molecular Simulation},
  year={2019},
  volume={45},
  pages={806 - 814}
}
  • S. Stephan, M. Horsch, +1 author H. Hasse
  • Published 2019
  • Physics
  • Molecular Simulation
  • ABSTRACT The MolMod database is presented, which is openly accessible at http://molmod.boltzmann-zuse.de and contains intermolecular force fields for over 150 pure fluids at present. It was developed and is maintained by the Boltzmann-Zuse Society for Computational Molecular Engineering (BZS). The set of molecular models in the MolMod database provides a coherent framework for molecular simulations of fluids. The molecular models in the MolMod database consist of Lennard-Jones interaction sites… CONTINUE READING
    13 Citations
    Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment
    • 14
    • PDF
    Characteristic Curves of the Lennard-Jones Fluid
    • 1
    • PDF
    Interfacial properties of binary mixtures of simple fluids and their relation to the phase diagram.
    • S. Stephan, H. Hasse
    • Materials Science, Medicine
    • Physical chemistry chemical physics : PCCP
    • 2020
    • 3
    Molecular interactions at vapor-liquid interfaces: Binary mixtures of simple fluids.
    • 7

    References

    SHOWING 1-10 OF 99 REFERENCES
    GROMACS molecule & liquid database
    • 113
    • PDF
    Set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data.
    • 43
    • PDF
    ms2: A molecular simulation tool for thermodynamic properties
    • 84
    • PDF
    An optimised molecular model for ammonia
    • 36
    • PDF
    Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom.
    • 18
    • PDF
    ms2: A molecular simulation tool for thermodynamic properties, release 3.0
    • 28
    • PDF
    GROMACS: Fast, flexible, and free
    • 8,568
    • Highly Influential
    • PDF