PTEG-1, PP and N-DMBI atomistic force fields
datasetposted on 30.09.2017 by Riccardo Alessandri, Siewert J. Marrink
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
GROMOS 53A6 based atomistic force field for the fullerene derivatives PTEG-1 and PP, and the small organic molecule used as dopant N-DMBI.
The provided files are in GROMACS format (see GROMACS manual in case of need).
For details on the atomistic force fields, please see the associated publication (and please cite it if you find these files useful for your work):
Enhancing doping efficiency by improving host-dopant miscibility for fullerene-based n-type thermoelectrics
L. Qiu, J. Liu, R. Alessandri, X. Qiu, M. Koopmans, R.W.A. Havenith, S.J. Marrink, R.C. Chiechi, L.J.A. Koster, J.C. Hummelen
Journal of Material Chemistry A, 2017, DOI: 10.1039/C7TA06609K