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M3 polymers update#444

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fgrunewald merged 11 commits intomasterfrom
m3_polymers_update
Mar 31, 2026
Merged

M3 polymers update#444
fgrunewald merged 11 commits intomasterfrom
m3_polymers_update

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@fgrunewald
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This PR updates the martini library with acrylic polymers. The 1,2-polybutadine model is already published. The rest is preliminary hence they have a warning. Only exception is PS, which performs much better than the old model. Hence, not having a warning seems ok.

Comment thread polyply/data/martini3/citations.bib Outdated
Comment thread polyply/data/martini3/vinyl_polymers.ff Outdated
Comment thread polyply/data/martini3/PEO.martini3.ff Outdated
ricalessandri
ricalessandri previously approved these changes Jan 9, 2026
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Overall it looks good to me; I'm approving so you can merge. But please see my small non-binding suggestions; also, I guess you did this on purpose but, don't you want to add test for the other vinyl polymers (PMA, PMMA, etc.) ?

Comment thread polyply/data/martini3/PEO.martini3.ff Outdated
fgrunewald and others added 2 commits March 31, 2026 09:30
Co-authored-by: Riccardo Alessandri <ric.alessandri@gmail.com>
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Looks good to me! Just a question, what's SBU ? Seems like a termini ?

@fgrunewald
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@ricalessandri it's the fragment remaining when using a sec-butyl lithium initiator in anionic polymerization.

@fgrunewald fgrunewald merged commit 16a548a into master Mar 31, 2026
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@fgrunewald fgrunewald deleted the m3_polymers_update branch March 31, 2026 13:29
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2 participants