General Force-Field Parametrization Scheme for Molecular Dynamics Simulations of Conjugated Materials in Solution

[Image: see text] We describe a general scheme to obtain force-field parameters for classical molecular dynamics simulations of conjugated polymers. We identify a computationally inexpensive methodology for calculation of accurate intermonomer dihedral potentials and partial charges. Our findings in...

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Detalles Bibliográficos
Autores principales: Wildman, Jack, Repiščák, Peter, Paterson, Martin J., Galbraith, Ian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2016
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4980687/
https://www.ncbi.nlm.nih.gov/pubmed/27397762
http://dx.doi.org/10.1021/acs.jctc.5b01195

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4980687/
https://www.ncbi.nlm.nih.gov/pubmed/27397762
http://dx.doi.org/10.1021/acs.jctc.5b01195

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