Orbital - Vol. 14 No. 1 - January-March 2022
FULL PAPERS

FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass

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  • Fabricio Uliana,
  • Eloi Alves da Silva Filho,
  • Arlan da Silva Gonçalves,
  • Vadilson Malaquias dos Santos,
  • Mateus Uliana
Fabricio Uliana
Federal University of Espírito Santo (UFES)
Eloi Alves da Silva Filho
Federal University of Espírito Santo (UFES)
Arlan da Silva Gonçalves
Federal Institute of Espírito Santo (IFES)
Vadilson Malaquias dos Santos
Federal University of Espírito Santo (UFES)
Mateus Uliana
Federal University of Espírito Santo (UFES)
Graphical abstract
Published April 8, 2022
Keywords
  • Molecular dynamics; Parameterization; Polymers; Molecular topology
How to Cite
(1)
Uliana, F.; da Silva Filho, E. A.; Gonçalves, A. da S.; dos Santos, V. M.; Uliana, M. FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers With High Molecular Mass. Orbital: Electron. J. Chem. 2022, 14, 58-62.
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Abstract

The need to study polymeric systems with high molecular masses by techniques such as molecular dynamics using free-use software, coupled with the difficulty of parameterizing such systems, led to the creation of the FPolymer program. This program was built in C++ language using the QT-creator framework and has a simple and intuitive interface. The main function of the program is to use previously parameterized trimers of any polymer to generate a structure with the number of repeating units indicated by the user. As output of the program, the user receives a file <file>.pdb containing the structure of the polymer and a file <file>.top with the topology prepared to perform youngest molecular dynamics in the GROMAS program.

DOI: http://dx.doi.org/10.17807/orbital.v14i1.1698  

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