From 3ba0c5ce0b7952f594b21206e7e86fdfef83400c Mon Sep 17 00:00:00 2001 From: ricalessandri Date: Tue, 17 Oct 2023 13:41:01 -0500 Subject: [PATCH 1/2] Small fix to LIBRARY.md that got undone at some point --- LIBRARY.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/LIBRARY.md b/LIBRARY.md index e4fa0327..00e98e0d 100644 --- a/LIBRARY.md +++ b/LIBRARY.md @@ -21,7 +21,7 @@ |Polystyrene sulfonate |PSS | |[martini2](polyply/data/martini2/PSS.martini.2.itp) | | | | |[martini3](polyply/data/martini3/PSS.martini3.ff) | |Poly(para-phenylene ethynylene)|PPE | |[martini3](polyply/data/martini3/PPE.martini3.ff) | -|Poly(TEMPO methacrylate) |PTMA |[oplsaaLigParGen](polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff)]|[martini3](polyply/data/martini3/PTMA.martini3.ff) | +|Poly(TEMPO methacrylate) |PTMA |[oplsaaLigParGen](polyply/data/oplsaaLigParGen/PTMA.oplsaa.LigParGen.ff)|[martini3](polyply/data/martini3/PTMA.martini3.ff) | | | | |[ibi_cgm3](polyply/data/ibi_cmg3/PTMA.cgm3.ibi.ff) | | | | |[ibi_gbcg](polyply/data/ibi_gbcg/PTMA.gbno2.ibi.ff) | |Dextran |DEX | |[martini3](polyply/data/martini3/dextran.martini3.ff) | From e6ccf74a22bcb1305620c72226e6d0fa7a082dba Mon Sep 17 00:00:00 2001 From: ricalessandri Date: Tue, 17 Oct 2023 13:42:37 -0500 Subject: [PATCH 2/2] Update citation for PTMA.martini3.ff --- polyply/data/martini3/PTMA.martini3.ff | 2 +- polyply/data/martini3/citations.bib | 18 ++++++++++-------- 2 files changed, 11 insertions(+), 9 deletions(-) diff --git a/polyply/data/martini3/PTMA.martini3.ff b/polyply/data/martini3/PTMA.martini3.ff index 4c313728..aed16b19 100644 --- a/polyply/data/martini3/PTMA.martini3.ff +++ b/polyply/data/martini3/PTMA.martini3.ff @@ -55,6 +55,6 @@ resname "PTMA" EST VNL +VNL 2 70 20 [ citation ] -2022RAlessandri-arXiv +2023RAlessandri-Macromolecules Martini3 polyply diff --git a/polyply/data/martini3/citations.bib b/polyply/data/martini3/citations.bib index 1b0c8061..0cf586ae 100644 --- a/polyply/data/martini3/citations.bib +++ b/polyply/data/martini3/citations.bib @@ -31,14 +31,16 @@ @article{PPEs publisher={The Royal Society of Chemistry}, url={http://dx.doi.org/10.1039/D1CP04237H}, } -@article{2022RAlessandri-arXiv, - title={Predicting Electronic Properties of Radical-Containing Polymers at Coarse-Grained Resolutions}, - author={Alessandri, Riccardo and de Pablo, Juan J.}, - journal={arXiv}, - year={2022}, - eprint={2209.02072}, - primaryClass={cond-mat.soft}, - doi={https://doi.org/10.48550/arXiv.2209.02072}} +@article{2023RAlessandri-Macromolecules, + title={Prediction of Electronic Properties of Radical-Containing Polymers at Coarse-Grained Resolutions}, + author={Alessandri, Riccardo and de Pablo, Juan J}, + journal={Macromolecules}, + volume={56}, + number={10}, + pages={3574-3584}, + doi={10.1021/acs.macromol.3c00141}, + year={2023} +} @article{M3_sugars, title={Martini 3 Coarse-Grained Force Field for Carbohydrates}, author={Fabian, Grünewald and Mats H., Punt and Elizabeth E., Jefferys and Petteri A., Vainikka and Melanie, König and Valtteri, Virtanen and Travis A., Meyer and Weria, Pezeshkian and Adam J., Gormley and Maarit, Karonen and Mark S. P., Sansom and Paulo C. T, Souza and Siewert J., Marrink},