Create Molecular Dynamics starting configuration
收藏DataCite Commons2020-09-01 更新2024-07-25 收录
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https://figshare.com/articles/dataset/Create_Molecular_Dynamics_starting_configuration/5535586
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资源简介：
Little script (relying on GROMACS) to create initial molecular dynamics (MD) boxes. The example attached is for a box of a fullerene derivative, PTEG-1, but the script can be adapted to anything else. See the "a_new_fullerene_box.sh" for some instructions. There is plenty of room for improving the script.<br>The MD files (i.e., single molecule coordinates and topology) for the fullerene derivative are from:<br><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
提供机构：
figshare
创建时间：
2017-10-24
