TY  - JOUR
U1  - Zeitschriftenartikel, wissenschaftlich - begutachtet (reviewed)
A1  - Hülsmann, Marco
A1  - Müller, Thomas J.
A1  - Köddermann, Thorsten
A1  - Reith, Dirk
T1  - Automated force field optimisation of small molecules using a gradient-based workflow package
JF  - Molecular Simulation
N2  - 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.
KW  - numerical optimisation
KW  - gradient-based algorithms
KW  - molecular dynamics
KW  - Lennard-Jones potential
KW  - force field development
SN  - 0892-7022
SS  - 0892-7022
U6  - https://doi.org/10.1080/08927022.2010.513974
DO  - https://doi.org/10.1080/08927022.2010.513974
VL  - 36
IS  - 14
SP  - 1182
EP  - 1196
PB  - Taylor & Francis
ER  -