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.
Document Type: | Article |
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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 |