LTF Alkane Gromos54A7 models
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Alkanes between heptane and docosane, modelled with GROMOS 54a7. MDP options generally follow the GROMOS 54a7 paper: https://dx.doi.org/10.1007/s00249-011-0700-9 with the exception of dt=1 fs due to some instabilities with longer alkanes in melt. Simulations containing melts of heptadecane, octadecane, nonadecane, heneicosane and docosane will need to be rerun in a higher T due to formation of a solid.
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Zenodo创建时间：
2021-01-13
