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maccallumlab / martini_openmm

GNU Lesser General Public License v3.0
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Did any progress for martini 3 force field? #2

Closed Byun-jinyoung closed 1 year ago

Byun-jinyoung commented 2 years ago

Dear readers, I was a bit new in openMM. Recently I've used the martini v3 force field for my project. I want to use and accelerate the martini v3 force field by using OpenMM package, followed by comparing the martini v3 result with martini v2.2 result. Is there any plan for supporting the martini 3 force field?

Thank you :)

jlmaccal commented 2 years ago

The martini3 branch has a mostly complete implementation of Martini 3.

There are still a few things left to implement, but many systems should work already.

Byun-jinyoung commented 2 years ago

Is it recommended that I used the martini3 branch? I've already used the martini_openmm code in martini branch. Dose the codes in martini3 branch support both martini v2.2 and martini v3 force fields?

Byun-jinyoung commented 2 years ago

@jlmaccal Can I know about the differences of implementation in martini_openmm between martini v2 and martini v3?

jlmaccal commented 2 years ago

I would recommend using the martini3 branch. It implements all of martini2 and most of martini3. If your system uses one of the functional forms that is not implemented, you will get an error. Our plan is to support all of martini3, but we are still assembling test cases to cover all of the different functional forms for bonded types.