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Fine-Tuning Property Domain Weighting Factors and the Objective Function in Force Field Parameter Optimization

  • Force field (FF) based molecular modeling is an often used method to investigate and study structural and dynamic properties of (bio-)chemical substances and systems. When such a system is modeled or refined, the force field parameters need to be adjusted. This force field parameter optimization can be a tedious task and is always a trade-off in terms of errors regarding the targeted properties. To better control the balance of various properties’ errors, in this study we introduce weighting factors for the optimization objectives. Different weighting strategies are compared to fine-tune the balance between bulk-phase density and relative conformational energies (RCE), using n-octane as a representative system. Additionally, a non-linear projection of the individual property-specific parts of the optimized loss function is deployed to further improve the balance between them. The results show that the overall error is reduced. One interesting outcome is a large variety in the resulting optimized force field parameters (FFParams) and corresponding errors, suggesting that the optimization landscape is multi-modal and very dependent on the weighting factor setup. We conclude that adjusting the weighting factors can be a very important feature to lower the overall error in the FF optimization procedure, giving researchers the possibility to fine-tune their FFs.

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Metadaten
Document Type:Preprint
Language:English
Author:Robin Strickstrock, Alexander Hagg, Marco Hülsmann, Karl Kirschner, Dirk Reith
Parent Title (English):ChemRxiv
DOI:https://doi.org/10.26434/chemrxiv-2024-vfzx8-v2
Date of first publication:2024/03/11
Funding:The BRSU’s computer hardware was supported by the Federal Ministry for Education and Research and by the Ministry for Innovation, Science, Research, and Technology of the state Northrhine-Westfalia (research grant 13FH156IN6). This work was partially funded by the Ministry of Culture and Science of the State of North Rhine-Westphalia, grant FKZ 005-2302-0023.
Keyword:Lennard-Jones parameters; force field; local optimization; multiscale parameterization; non-linear projection; objective function; weighting factors
Departments, institutes and facilities:Fachbereich Informatik
Fachbereich Ingenieurwissenschaften und Kommunikation
Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE)
Projects:EI-HPC - Enabling Infrastructure for HPC-Applications (DE/BMBF/13FH156IN6)
Dewey Decimal Classification (DDC):6 Technik, Medizin, angewandte Wissenschaften / 62 Ingenieurwissenschaften / 620 Ingenieurwissenschaften und zugeordnete Tätigkeiten
Entry in this database:2024/03/12
Licence (German):License LogoCreative Commons - CC BY - Namensnennung 4.0 International