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Add PTMA GBNO2 IBI model to polyply library [10.1021/acs.macromol.3c00141] #343

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merged 7 commits into from
Oct 17, 2023

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ricalessandri
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@ricalessandri ricalessandri commented Aug 27, 2023

This is the last model to be added from 2209.02072/10.1021/acs.macromol.3c00141. It is the CG model made via Iterative Boltzmann Inversion (IBI) CG model that uses the "GBNO2" mapping. Also for PTMA.

  • .ff; incl. link to zenodo via [info]
  • library.md
  • test

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@fgrunewald all done here too. This makes for the 4th PTMA model in polyply:

oplsaaLigParGen/PTMA.ff --> #276
martini3/PTMA.ff --> merged already
ibi_CGM3/PTMA.ff --> #279
ibi_GBNO2/PTMA.ff --> #343

A final question may be, do you like how I have arranged the 2 IBI models in the new ibi_CGM3 and ibi_GBNO2?

@ricalessandri ricalessandri added the parameter submission flag for submitting new parameters to the Martini polymer library label Aug 27, 2023
@ricalessandri ricalessandri self-assigned this Aug 27, 2023
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looks good, but same general comments as in #279

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Also done, as in #279 (comment).

fgrunewald
fgrunewald previously approved these changes Oct 17, 2023
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@fgrunewald I resolved the conflicts that had arisen due to the merging of the other, PTMA-related PR.

@fgrunewald fgrunewald merged commit 8caedd6 into marrink-lab:master Oct 17, 2023
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@ricalessandri ricalessandri deleted the PTMA-GBNO2-IBI-ff branch October 17, 2023 15:53
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