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Automated force field optimisation of small molecules using a gradient-based workflow package

  • 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.

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Metadaten
Document Type:Article
Language:English
Author:Marco Hülsmann, Thomas J. Müller, Thorsten Köddermann, Dirk Reith
Parent Title (English):Molecular Simulation
Volume:36
Issue:14
First Page:1182
Last Page:1196
ISSN:0892-7022
DOI:https://doi.org/10.1080/08927022.2010.513974
Publisher:Taylor & Francis
Date of first publication:2010/12/08
Keyword:force field development
Lennard-Jones potential; gradient-based algorithms; molecular dynamics; numerical optimisation
Departments, institutes and facilities:Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE)
Dewey Decimal Classification (DDC):6 Technik, Medizin, angewandte Wissenschaften / 62 Ingenieurwissenschaften / 620 Ingenieurwissenschaften und zugeordnete Tätigkeiten
Entry in this database:2015/04/02