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Self-assemble of molecules #17

Answered by ricalessandri
junzhoux asked this question in Q&A
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Hi @junzhoux , thanks for the detailed info. So, I would map SLES in this way:
https://github.com/ricalessandri/Martini3-mappings/blob/main/SLES-2EO.pdf
this seems more appropriate as it maximizes the 4-to-1 mappings and doesn't leave any atom out of the mapping. I don't see the reason for that SC3 bead in the mapping (and if you count the non-hydrogen atoms, you're not accounting for all of them; namely, neglecting the SO4 group, you have 18 atoms, and hence 3 x R-bead + 2 x S-bead (3x4+2x3=18) are needed).
The proposed mapping may also have the effect that you want, i.e., effectively scaling down the interactions between the heads and the tail as you'll have a more hydrophobic tail (SC3…

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Converted from issue

This discussion was converted from issue #12 on October 24, 2022 17:10.