TY  - JOUR
U1  - Zeitschriftenartikel, wissenschaftlich - begutachtet (reviewed)
A1  - Krämer, Andreas
A1  - Hülsmann, Marco
A1  - Köddermann, Thorsten
A1  - Reith, Dirk
T1  - Automated parameterization of intermolecular pair potentials using global optimization techniques
JF  - Computer Physics Communications
N2  - In this work, different global optimization techniques are assessed for the automated development of molecular force fields, as used in molecular dynamics and Monte Carlo simulations. The quest of finding suitable force field parameters is treated as a mathematical minimization problem. Intricate problem characteristics such as extremely costly and even abortive simulations, noisy simulation results, and especially multiple local minima naturally lead to the use of sophisticated global optimization algorithms. Five diverse algorithms (pure random search, recursive random search, CMA-ES, differential evolution, and taboo search) are compared to our own tailor-made solution named CoSMoS. CoSMoS is an automated workflow. It models the parameters’ influence on the simulation observables to detect a globally optimal set of parameters. It is shown how and why this approach is superior to other algorithms. Applied to suitable test functions and simulations for phosgene, CoSMoS effectively reduces the number of required simulations and real time for the optimization task.
KW  - Molecular simulation
KW  - Automation
KW  - Molecular modeling
KW  - Force field parameters
KW  - Optimization
UN  - https://nbn-resolving.org/urn:nbn:de:hbz:1044-opus-13119
SN  - 0010-4655
SS  - 0010-4655
U6  - https://doi.org/10.1016/j.cpc.2014.08.022
DO  - https://doi.org/10.1016/j.cpc.2014.08.022
VL  - 185
IS  - 12
SP  - 3228
EP  - 3239
PB  - Elsevier
ER  -