MARTINI3 CG model for perfluorooctane (C8F18)

User discussions
1

I have two questions regarding the MARTINI 3 coarse-grained (CG) model for perfluorooctane (C8F18 or CF3-(CF2)6-CF3)

  1. For CF3 atoms, can I use the SX4e bead to represent the CF3 of perfluorooctane, as suggested in the following paper about the MARTINI 3 small molecules? (page 7 of Adv. Theory Simul. 2022, 5, 2100391)

  2. For CF2 atoms, does it make sense to represent each CF2 as one bead, or several CF2 atoms (such as (CF2)3) as one bead?

Thank you!

2

Hi,
maybe an alternative is to post the questions in the martini force field forum.
\Alessandra