Updating parameter files for Martini 3.0

[jonah-lc]

Hi all,
I have parameter files for SMA and DIBMA from the following publications, from doi:10.1021/acs.langmuir.8b03978 and https://doi.org/10.1016/j.bbamem.2020.183207.
However these are both for Martini 2. I would love to update them to 3 and upload them to the Polyply database. However this is somewhat outside my wheelhouse. Does anyone have any good tutorials for updating parameters from Martini 2 to 3?
All the best,
Jonah

[fgrunewald]

Hi Johna,

To update the polymers you'd have to update the bead assignment and bonded parameters to align them with Martini3. A tutorial that uses polyply and goes through the task can be found here. Be aware that'd you'll need some all-atom simulations and most likely a new mapping. A library of current Martini3 polymers (e.g. Polystyrene) and some discussion can be in here in chapter 5.

Be warned that this is not a super trivial task. But we are happy to help.

Cheers,
Fabian