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References

Add [1] as a reference when presenting the results obtained using PolyParGen.

PolyParGen uses LigParGen[2] / BOSS[3] or Antechamber[4] / ACPYPE[5] and NWChem[6].

M. Yabe, K. Mori, K. Ueda, M. Takeda, Development of PolyPreGen software to facilitate the determination of molecular dynamics simulation parameters for polymers. jccjie.2018-0034
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
Jorgensen, W. L.; Tirado-Rives, J. Molecular modeling of organic and biomolecular systems using BOSS and MCPRO. J. Comput. Chem. 2005, 26, 1689-1700. doi:10.1002/jcc.20297
Wang J, Wang W, Kollman PA, Case DA (2006) Automatic atom type and bond type perception in molecular mechanical calculations. Journal of Molecular Graphics and Modelling 25 (2):247-260. doi:http://dx.doi.org/10.1016/j.jmgm.2005.12.005
Sousa da Silva AW, Vranken WF (2012) ACPYPE - AnteChamber PYthon Parser interfacE. BMC Research Notes 5:367-367. doi:10.1186/1756-0500-5-367
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)

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