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maccallumlab / martini_openmm

GNU Lesser General Public License v3.0
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recommended branch? #6

Closed agrossfield closed 1 year ago

agrossfield commented 1 year ago

Hi all,

We're thinking of playing with your martini implementation. We'll be using martini 2, since as far as I can tell there still isn't an official martini 3 cholesterol (though apparently they're available if you ask one of the devs). Which branch do you currently recommend we use?

Thanks,

Alan

jlmaccal commented 1 year ago

The martini3 branch is the one being actively developed and tested. Despite the name, it's actually a martini 2 implementation as well. I would suggest using that one. We will likely merge that into master in the next week or two anyway.

Note, there are some problems with the Martini 2 cholesterol topology in OpenMM. We're working on an alternative topology, see openmm_CHOL.it[ in the cholesterol folder.