Multi-objective optimisation on the basis of random models for ethylene oxide

• Published in: Molecular simulation Vol. 36; no. 15; pp. 1208 - 1218
• Main Authors: Maaß, Astrid, Nikitina, Lialia, Clees, Tanja, Kirschner, Karl N., Reith, Dirk
• Format: Journal Article
• Language: English
• Published: Taylor & Francis Group 01.12.2010
• Subjects: Automotive components; Computer simulation; DesParO; Ethylene oxide; force field; GROW; Interpolation; Mathematical models; meta-model; Monte Carlo methods; Optimization; parameter optimisation

This paper is part of our pursuit to develop an efficient procedure for optimising parameters that provide a reliable foundation for highly predictive molecular simulations. We tested whether DesParO, a mathematical tool originally used in automotive design, is suitable for creating Lennard-Jones (L...