MateriApps
A Portal Site of Materials Science Simulation

now 326 Apps

Inquiry / Application Request
Detailed search

PolyParGen

  • Openness:0 ☆☆☆
  • Document quality:2 ★★☆

PolyParGen is a free web application that automatically generates OPLS force field for molecular dynamics calculations. It is possible to create OPLS-AA parameters of macromolecules such as fullerenes with complex crosslinking structures, graphene and cyclic molecules. The generated OPLS-AA force field parameter file in Gromacs format is automatically sent to users.

Information
Last Update:2021/03/05

Official site

http://polypargen.com

License

free
Core Developers M. Yabe, K. Mori, K. Ueda, M. Takeda
Related App
Document
Other If you use the PolyParGen server, please cite the reference [1]. PolyParGen uses LigParGen[2] and BOSS[3].
  1. M. Yabe, K. Mori, K. Ueda, M. Takeda, Journal of Computer Chemistry, Japan -International Edition Vol. 5, 2018-0034 (2019)
  2. LigParGen web server: An automatic OPLS-AA parameter generator for organic ligands. Dodda, L. S.;Cabeza de Vaca, I.; Tirado-Rives, J.; Jorgensen, W. L. Nucleic Acids Research, Volume 45, Issue W1, 3 July 2017, Pages W331-W336
  3. Jorgensen, W. L.; Tirado-Rives, J. Molecular modeling of organic and biomolecular systems using BOSS and MCPRO. J. Comput. Chem. 2005, 26, 1689-1700.
TOP