Merge pull request #348 from ricalessandri/fix-cit-M3PTMA

Update citation of Martini 3 PTMA model
marrink-lab · Oct 18, 2023 · cf2f3a7 · cf2f3a7
2 parents 8caedd6 + e6ccf74
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diff --git 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) |

diff --git 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
@@ -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},