V.D. Kazantseva1, A.A. Zhuravlev2, K.K. Abgaryan3

1–3 Federal Research «Computer Science and Control» of the RAS (Moscow, Russia)
1 varak0318@gmail.com, 2 zhuravlyow.andrei@gmail.com, 3 kristal83@mail.ru

The paper an automated method for constructing equilibrium atomistic structures of polymers from SMILES notation. The developed computational pipeline converts a chemical formula into a relaxed 3D structure using molecular dynamics (MD) simulation. The process is managed by a deterministic finite automaton, ensuring fault tolerance through a recursive parameter correction algorithm. The method was validated on seven representative polymer systems, showing an average density prediction error of 3.10%. All calculations for polymer chains ranging from 270 to 6750 monomers were completed successfully without manual intervention. The module enables seamless integration into multiscale modeling platforms, automating the initial stage of polymer matrix preparation for composite material simulations.

Kazantseva V.D., Zhuravlev A.A., Abgaryan K.K. Automated construction of equilibrium atomistic polymer structures for multiscale modeling. Highly Available Systems. 2025. V. 21. № 4. P. 55−60. DOI: https://doi.org/10.18127/j20729472-202504-05 (in Russian)

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