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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.

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Author:Achim Zielesny, Mirco Daniel, Harald Lanig, Christoph Steinbeck
Parent Title (English):36th Molecular Modeling Workshop, Erlangen, Germany
Document Type:Conference Proceeding
Date of Publication (online):2024/03/08
Date of first Publication:2024/03/04
Publishing Institution:Westfälische Hochschule Gelsenkirchen Bocholt Recklinghausen
Release Date:2024/04/02
Poster Session, Abstract und Poster im Tagungsband veröffentlicht.
Licence (German):License LogoEs gilt das Urheberrechtsgesetz

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