An automated Calculation Pipeline for Differential Pair Interaction Energies with Molecular Force Fields using the Tinker Molecular Modeling Package
- An automated pipeline for comprehensive calculation of intermolecular interaction energies based on molecular force-fields using the Tinker molecular modelling package is presented. Starting with non-optimized chemically intuitive monomer structures, the pipeline allows the approximation of global minimum energy monomers and dimers, configuration sampling for various monomer-monomer distances, estimation of coordination numbers by molecular dynamics simulations, and the evaluation of differential pair interaction energies. The latter are used to derive Flory-Huggins parameters and isotropic particle-particle repulsions for Dissipative Particle Dynamics (DPD). The computational results for force fields MM3, MMFF94, OPLSAA and AMOEBA09 are analyzed with Density Functional Theory (DFT) calculations and DPD simulations for a mixture of the non-ionic polyoxyethylene alkyl ether surfactant C10E4 with water to demonstrate the usefulness of the approach.
Metadaten| Author: | Achim Zielesny, Mirco DanielORCiD, Harald Lanig, Christoph Steinbeck |
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| Parent Title (English): | 36th Molecular Modeling Workshop, Erlangen, Germany |
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| Document Type: | Conference Proceeding |
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| Language: | English |
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| Date of Publication (online): | 2024/03/08 |
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| Date of first Publication: | 2024/03/04 |
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| Publishing Institution: | Westfälische Hochschule Gelsenkirchen Bocholt Recklinghausen |
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| Release Date: | 2024/04/02 |
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| Note: | Poster Session, Abstract und Poster im Tagungsband veröffentlicht. |
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| Licence (German): | Es gilt das Urheberrechtsgesetz |
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