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

  • 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)
Keywords: Molecular dynamics; Parameterization; Polymers; Molecular topology

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  

Graphical abstract
Published
2022-04-08
How to Cite
Uliana, F., da Silva Filho, E. A., Gonçalves, A. da S., dos Santos, V. M., & Uliana, M. (2022). FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass. Orbital: The Electronic Journal of Chemistry, 14(1), 58-62. Retrieved from https://periodicos.ufms.br/index.php/orbital/article/view/15505