FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass
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 frame...
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| Format: | Article |
| Language: | English |
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Universidade Federal de Mato Grosso do Sul
2022-04-01
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| Series: | Orbital: The Electronic Journal of Chemistry |
| Subjects: | |
| Online Access: | https://periodicos.ufms.br/index.php/orbital/article/view/15505 |
| _version_ | 1828057859938582528 |
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| author | Fabricio Uliana Eloi Alves da Silva Filho Arlan da Silva Gonçalves Vadilson Malaquias dos Santos Mateus Uliana |
| author_facet | Fabricio Uliana Eloi Alves da Silva Filho Arlan da Silva Gonçalves Vadilson Malaquias dos Santos Mateus Uliana |
| author_sort | Fabricio Uliana |
| collection | DOAJ |
| description |
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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| first_indexed | 2024-04-10T21:18:52Z |
| format | Article |
| id | doaj.art-b66c3917e79a47b482b838cb396a2e37 |
| institution | Directory Open Access Journal |
| issn | 1984-6428 |
| language | English |
| last_indexed | 2024-04-10T21:18:52Z |
| publishDate | 2022-04-01 |
| publisher | Universidade Federal de Mato Grosso do Sul |
| record_format | Article |
| series | Orbital: The Electronic Journal of Chemistry |
| spelling | doaj.art-b66c3917e79a47b482b838cb396a2e372023-01-20T10:47:43ZengUniversidade Federal de Mato Grosso do SulOrbital: The Electronic Journal of Chemistry1984-64282022-04-01141FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular MassFabricio Uliana0Eloi Alves da Silva Filho1Arlan da Silva Gonçalves2Vadilson Malaquias dos Santos3Mateus Uliana4Federal University of Espírito Santo (UFES)Federal University of Espírito Santo (UFES)Federal Institute of Espírito Santo (IFES)Federal University of Espírito Santo (UFES)Federal University of Espírito Santo (UFES) 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 https://periodicos.ufms.br/index.php/orbital/article/view/15505Molecular dynamics; Parameterization; Polymers; Molecular topology |
| spellingShingle | Fabricio Uliana Eloi Alves da Silva Filho Arlan da Silva Gonçalves Vadilson Malaquias dos Santos Mateus Uliana FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass Orbital: The Electronic Journal of Chemistry Molecular dynamics; Parameterization; Polymers; Molecular topology |
| title | FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass |
| title_full | FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass |
| title_fullStr | FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass |
| title_full_unstemmed | FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass |
| title_short | FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass |
| title_sort | fpolymer a program for 3d structure generation and opls topology of polymers with high molecular mass |
| topic | Molecular dynamics; Parameterization; Polymers; Molecular topology |
| url | https://periodicos.ufms.br/index.php/orbital/article/view/15505 |
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