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unanswered Perfluorobutane

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6 months 1 week ago #9696 by BSB57
Perfluorobutane was created by BSB57
Hi all,

I'm trying to parameterize perfluorobutane (CF3-(CF2)2-CF3). According to a previous question on this forum and the martni 3 small molecule publication, the standard way of mapping would be 2 SX4s for the CF3s and 2 more small beads for the CF2s. My question is, why is it ok to map CF3 to a small bead, when small beads are supposed to map 3 atoms? Wouldn't a regular bead be more appropriate? If not, when is it appropriate to use beads in a non-standard way, e.g., in this case, using a small bead to map 4 atoms?

Any help is appreciated!

Cheers

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  1. Force Fields
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