@article{HuelsmannMuellerKoeddermannetal.2010,
  author    = {Marco H{\"u}lsmann and Thomas J. M{\"u}ller and Thorsten K{\"o}ddermann and Dirk Reith},
  title     = {Automated force field optimisation of small molecules using a gradient-based workflow package},
  series   = {Molecular Simulation},
  volume    = {36},
  number    = {14},
  publisher = {Taylor \& Francis},
  issn      = {0892-7022},
  doi       = {10.1080/08927022.2010.513974},
  pages     = {1182 -- 1196},
  year      = {2010},
  abstract  = {In this study, the recently developed gradient-based optimisation workflow for the automated development of molecular models is for the first time applied to the parameterisation of force fields for molecular dynamics simulations. As a proof-of-concept, two small molecules (benzene and phosgene) are considered. In order to optimise the underlying intermolecular force field (described by the (12,6)-Lennard-Jones and the Coulomb potential), the energetic and diameter parameters ε and σ are fitted to experimental physical properties by gradient-based numerical optimisation techniques. Thereby, a quadratic loss function between experimental and simulated target properties is minimised with respect to the force field parameters. In this proof-of-concept, the considered physical target properties are chosen to be diverse: density, enthalpy of vapourisation and self-diffusion coefficient are optimised simultaneously at different temperatures. We found that in both cases, the optimisation could be successfully concluded by fulfillment of a pre-defined stopping criterion. Since a fairly small number of iterations were needed to do so, this study will serve as a good starting point for more complex systems and further improvements of the parametrisation task.},
  language  = {en}
}