Classical models

For your convenience we provide zip files containing input files per force field and software package below. Note that we have only tested the GROMACS[1] input files. You will find literature references inside the archives. Note that very small differences between charges in the GAFF and GROMACS files may occur because the charges as generated by the Antechamber suite did not add up to zero, whereas this is needed in GROMACS. In the table below V means Vapour and L Liquid. Note that not all compounds are treated in the papers, please check the respective references and their supporting information.

Force fieldSoftware# CompoundsStateReference
GAFF-ESP-2012GROMACS206V,LCaleman2012a[2]
GAFF-ESP-2012AMBER201VCaleman2012a[2]
OPLSGROMACS181V,LCaleman2012a[2]
CGenFFGROMACS142V,LFischer2015a[3]
CGenFFCHARMM61VFischer2015a[3]
CGenFF-2018GROMACS1914VSpoel2018a[4]
GAFF-BCC-2018GROMACS2202VSpoel2018a[4]
GAFF-ESP-2018GROMACS2377VSpoel2018a[4]
q4md-CD α-, β- and γ-cyclodextrinGROMACS3VZhang2012b[5]
CGenFF with linear moietiesGROMACS16V,LSpoel2020a[6]

Below you can download the molecular dynamics parameter (MDP) files used in producing liquid results presented on this website.

Polarizable models

Here we make available force field models including polarization that have been tested in GROMACS and results of which have been published. You will find literature references inside the archives.

References
  1. Berk Hess and Carsten Kutzner and David van der Spoel and Erik Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation, J. Chem. Theory Comput. 4, 435-447 (2008). DOI
  2. Carl Caleman and Paul J. van Maaren and Minyan Hong and Jochen S. Hub and Luciano T. Costa and David van der Spoel Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant, J. Chem. Theory Comput. 8, 61-74 (2012). DOI
  3. Nina Fischer and Paul J. van Maaren and Jonas C. Ditz and Ahmet Yildirim and David van der Spoel Properties of Organic Liquids when Simulated with Long-Range Lennard-Jones Interactions, J. Chem. Theory Comput. 11, 2938-2944 (2015). DOI
  4. David van der Spoel and Mohammad M. Ghahremanpour and Justin Lemkul Small Molecule Thermochemistry: A Tool For Empirical Force Field Development, J. Phys. Chem. A 122, 8982–8988 (2018). DOI
  5. Haiyang Zhang and Tianwei Tan and Wei Feng and David van der Spoel Molecular Recognition in Different Environments - β-Cyclodextrin Dimer Formation in Organic Solvents, J. Phys. Chem. B 116, 12684-12693 (2012). DOI
  6. David van der Spoel, Henning Henschel, Paul J. van Maaren, Mohammad M. Ghahremanpour and Luciano T. Costa A potential for molecular simulation of compounds with linear moieties, J. Chem. Phys. 153, 84503 (2020). DOI
  7. Jochen S. Hub, Maarten G. Wolf, Carl Caleman, Paul J. van Maaren, Gerrit Groenhof and David van der Spoel Thermodynamics of hydronium and hydroxide surface solvation, Chem. Sci. 5, 1745-1749 (2014). DOI
  8. Marie-Madeleine Walz and Mohammad Mehdi Ghahremanpour and Paul J. van Maaren and David van der Spoel Phase-Transferable Force Field for Alkali Halides, J. Chem. Theory Comput. 14, 5933-5948 (2018). DOI