PTEG-1, PP and N-DMBI atomistic force fields
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GROMOS 53A6 based atomistic force field for the fullerene derivatives PTEG-1 and PP, and the small organic molecule used as dopant N-DMBI.<br>The provided files are in GROMACS format (see GROMACS manual in case of need).<br>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):<b><br></b><b>Enhancing doping efficiency by improving host-dopant miscibility for fullerene-based n-type thermoelectrics </b>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<i>Journal of Material Chemistry A</i>, 2017, DOI: 10.1039/C7TA06609K
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Siewert J. Marrink创建时间：
2017-09-30
