Refine
H-BRS Bibliography
- no (2)
Departments, institutes and facilities
Document Type
- Article (2)
Language
- English (2)
Has Fulltext
- no (2)
Keywords
- Lennard-Jones potential (1)
- Molecular dynamics (1)
- Monte Carlo (1)
- Physical property prediction (1)
- Simplex optimization (1)
- YASP (1)
- force field development (1)
- gradient-based algorithms (1)
- molecular dynamics (1)
- numerical optimisation (1)
Automated force field optimisation of small molecules using a gradient-based workflow package
(2010)
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.