normal Update to Martini 3 parameters

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2 years 4 weeks ago #9395 by FJSP22
Update to Martini 3 parameters was created by FJSP22
Hi everyone!

I'd like to read suggestions from the forum users. I have a set of small molecules parameterized using Martini 2 force field. If I wanted all the same set of molecules parameterized with Martini 3, should I parameterize again following the tutorial ( cgmartini.nl/index.php/martini-3-tutoria...rences%20and%20notes ) or there is an automatic way to update previous topologies (obtained using Martini 2) to Martini 3 philosophy.

Thank you in advance.

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2 years 4 weeks ago #9396 by riccardo
Replied by riccardo on topic Update to Martini 3 parameters
Hi,
there's no automated way (yet), so yes, following that tutorial would be the way to go. There are some scripts provided there that can be helpful. Moreover, using (the beta version of) Bartender available through the same tutorial (see "9) Using Bartender to obtain bonded parameters for a small molecule") can probably increase the parametrization throughput for obtaining bonded parameters. But there's currently no tool to automate the mapping and bead type assignment for Martini 3.
Cheers

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2 years 3 weeks ago #9398 by FJSP22
Replied by FJSP22 on topic Update to Martini 3 parameters
Thank you so much for the explanation.

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