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Add PTMA CGM3 IBI model to polyply library [10.1021/acs.macromol.3c00141] #279
Add PTMA CGM3 IBI model to polyply library [10.1021/acs.macromol.3c00141] #279
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as mentioned in the discussions this PR needs some patching to the main code |
@ricalessandri the patching of the main code is done; with the current version on GitHub you should be able to add an info statement to your polymer on where to find the FF parameters. I suggest putting them on zenodo with a doi |
Great! Just waiting a bit more for the manuscript to finish peer review and then I'll act on this. P.S. Should we remove the "wait_for_vermouth" label? |
@ricalessandri we are pushing the development of our RNA/DNA infrastructure. Before we are merging we are going to have one additional release and the probably a longer break for a couple of month. If you want this added into the release it has to be merged latest next week. |
OK, thanks for the heads-up! |
@fgrunewald This is also done. Let me know if I missed anything and let me know if you like the news piece. |
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@ricalessandri this PR looks mostly complete but there were two questions that came to my mind that we haven't discussed.
- I'm not a fan of adding two new ibi libraries but I also don't really see a way around it. I assume it becomes necessary because both residues are called PTMA.
- does the template generation actually work with the tabulated potentials?
This is now ready to go! One final comment I have, the |
Contributing the Iterative Boltzmann Inversion (IBI) CG model (that uses the same mapping as the Martini 3 model, a mapping dubbed "CGM3") developed for PTMA in https://arxiv.org/abs/2209.02072.
Test to follow, but first we need to figure out Discussion #278.