I have a fully fluorinated alkane, and am wondering how to choose the right atom-to-bead mapping. 4 CH2 groups form a C1 bead in Martini. Will CF2-CF2 (6 heavy atoms), also map to a C1 bead type? How does one go about making the right choice? Reading the paper suggests that one has to make different choices and compare to atomistic simulations or compare thermodynamic properties. But there should be some reasonable starting point?
Any suggestions will be so welcome -- Maria G. Technical University of Denmark Copenhagen
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