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@ARTICLE{VanMaaren:151995,
      author       = {Van Maaren, P. J. and Hong, M. and Hub, J. S. and Costa, L.
                      T. and Van Der Spoel, D. and Caleman, C. and DESY},
      title        = {{F}orce field benchmark of organic liquids: density,
                      enthalpy of vaporization, heat capacities, surface tension,
                      isothermal compressibility, volumetric expansion
                      coefficient, and dielectric constant},
      journal      = {Journal of chemical theory and computation},
      volume       = {8},
      issn         = {1549-9618},
      address      = {Washington, DC},
      publisher    = {American Chemical Society (ACS)},
      reportid     = {PHPPUBDB-26572},
      pages        = {61},
      year         = {2012},
      note         = {(c) American Chemical Society. Open Access.},
      abstract     = {The chemical composition of small organic molecules is
                      often very similar to amino acid side chains or the bases in
                      nucleic acids, and hence there is no a priori reason why a
                      molecular mechanics force field could not describe both
                      organic liquids and biomolecules with a single parameter
                      set. Here, we devise a benchmark for force fields in order
                      to test the ability of existing force fields to reproduce
                      some key properties of organic liquids, namely, the density,
                      enthalpy of vaporization, the surface tension, the heat
                      capacity at constant volume and pressure, the isothermal
                      compressibility, the volumetric expansion coefficient, and
                      the static dielectric constant. Well over 1200 experimental
                      measurements were used for comparison to the simulations of
                      146 organic liquids. Novel polynomial interpolations of the
                      dielectric constant (32 molecules), heat capacity at
                      constant pressure (three molecules), and the isothermal
                      compressibility (53 molecules) as a function of the
                      temperature have been made, based on experimental data, in
                      order to be able to compare simulation results to them. To
                      compute the heat capacities, we applied the two phase
                      thermodynamics method (Lin et al. J. Chem. Phys.2003, 119,
                      11792), which allows one to compute thermodynamic properties
                      on the basis of the density of states as derived from the
                      velocity autocorrelation function. The method is implemented
                      in a new utility within the GROMACS molecular simulation
                      package, named $g_dos,$ and a detailed exposé of the
                      underlying equations is presented. The purpose of this work
                      is to establish the state of the art of two popular force
                      fields, OPLS/AA (all-atom optimized potential for liquid
                      simulation) and GAFF (generalized Amber force field), to
                      find common bottlenecks, i.e., particularly difficult
                      molecules, and to serve as a reference point for future
                      force field development. To make for a fair playing field,
                      all molecules were evaluated with the same parameter
                      settings, such as thermostats and barostats, treatment of
                      electrostatic interactions, and system size (1000
                      molecules). The densities and enthalpy of vaporization from
                      an independent data set based on simulations using the
                      CHARMM General Force Field (CGenFF) presented by
                      Vanommeslaeghe et al. (J. Comput. Chem.2010, 31, 671) are
                      included for comparison. We find that, overall, the OPLS/AA
                      force field performs somewhat better than GAFF, but there
                      are significant issues with reproduction of the surface
                      tension and dielectric constants for both force fields.},
      cin          = {FS-CFEL-1},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-CFEL-1-20120731},
      pnm          = {Experiments at CFEL (POF2-544)},
      pid          = {G:(DE-H253)POF2-CFEL-Exp.-20130405},
      experiment   = {EXP:(DE-H253)CFEL-Exp-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:22241968},
      pmc          = {pmc:PMC3254193},
      UT           = {WOS:000298908500007},
      doi          = {10.1021/ct200731v},
      url          = {https://bib-pubdb1.desy.de/record/151995},
}