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Add [10.1021/jacsau.4c00276] polymers to the polyply library #378

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Add [10.1021/jacsau.4c00276] polymers to the polyply library #378

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c2064d8
Add 10.1021/jacsau.4c00276 polymers
ricalessandri Jul 6, 2024
5e39830
Add PMAP,PEPP,PVBP to LIBRARY.md
ricalessandri Jul 7, 2024
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3 changes: 3 additions & 0 deletions LIBRARY.md
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Expand Up @@ -24,6 +24,9 @@
|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) |
|poly(N-(methacryloxyethyl) phthalimide)|PMAP |[oplsaaLigParGen](polyply/data/oplsaaLigParGen/PMAP_and_PMAPcharged.oplsaa.LigParGen.ff)| |
|poly(2,3-epoxy-propylphthalimide)|PEPP |[oplsaaLigParGen](polyply/data/oplsaaLigParGen/PEPP_and_PEPPcharged.oplsaa.LigParGen.ff)| |
|poly(N-(vinylbenzyl) phthalimide)|PVBP |[oplsaaLigParGen](polyply/data/oplsaaLigParGen/PVBP_and_PVBPcharged.oplsaa.LigParGen.ff)| |
|Dextran |DEX | |[martini3](polyply/data/martini3/dextran.martini3.ff) |
|DNA nucleobases |Dx, Tx5, Dx3 w/ x=T,G,A,C|[parmbsc1](polyply/data/parmbsc1/dna_final.ff) |[martini2](polyply/data/martini2/DNA_M2.ff) |
|Aminoacids |3 letter code | |[martini3](polyply/data/martini3/aminoacids.ff) |
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15 changes: 15 additions & 0 deletions polyply/data/oplsaaLigParGen/CH3Oter.ff
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@@ -0,0 +1,15 @@
[ moleculetype ]
CH3O 3
[ atoms ]
1 opls_135 1 CH3O C1 1 -0.1104 12.0110
2 opls_140 1 CH3O H2 2 0.0368 1.0080
3 opls_140 1 CH3O H3 3 0.0368 1.0080
4 opls_140 1 CH3O H4 4 0.0368 1.0080
[ bonds ]
2 1 1 0.1090 284512.000
3 1 1 0.1090 284512.000
4 1 1 0.1090 284512.000
[angles]
3 1 2 1 107.800 276.144
4 1 2 1 107.800 276.144
4 1 3 1 107.800 276.144
15 changes: 15 additions & 0 deletions polyply/data/oplsaaLigParGen/CH3ter.ff
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[ moleculetype ]
CH3 3
[ atoms ]
1 opls_135 1 CH3 C1 1 -0.2451 12.0110
2 opls_140 1 CH3 H2 2 0.0817 1.0080
3 opls_140 1 CH3 H3 3 0.0817 1.0080
4 opls_140 1 CH3 H4 4 0.0817 1.0080
[ bonds ]
2 1 1 0.1090 284512.000
3 1 1 0.1090 284512.000
4 1 1 0.1090 284512.000
[angles]
3 1 2 1 107.800 276.144
4 1 2 1 107.800 276.144
4 1 3 1 107.800 276.144
467 changes: 467 additions & 0 deletions polyply/data/oplsaaLigParGen/PEPP_and_PEPPcharged.oplsaa.LigParGen.ff
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252 changes: 252 additions & 0 deletions polyply/data/oplsaaLigParGen/PEPP_and_PEPPcharged_links.ff
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579 changes: 579 additions & 0 deletions polyply/data/oplsaaLigParGen/PMAP_and_PMAPcharged.oplsaa.LigParGen.ff
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428 changes: 428 additions & 0 deletions polyply/data/oplsaaLigParGen/PMAP_and_PMAPcharged_links.ff
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633 changes: 633 additions & 0 deletions polyply/data/oplsaaLigParGen/PVBP_and_PVBPcharged.oplsaa.LigParGen.ff
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392 changes: 392 additions & 0 deletions polyply/data/oplsaaLigParGen/PVBP_and_PVBPcharged_links.ff
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11 changes: 11 additions & 0 deletions polyply/data/oplsaaLigParGen/citations.bib
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Expand Up @@ -57,3 +57,14 @@ @article{2023RAlessandri-Macromolecules
year={2023}
}

@article{2024RAlessandri-JACSAu,
title={Structural, Ionic, and Electronic Properties of Solid-State Phthalimide-Containing Polymers for All-Organic Batteries},
author={Alessandri, Riccardo and Li, Cheng-Han and Keating, Sheila and Mohanty, Khirabdhi T. and Peng, Aaron and Lutkenhaus, Jodie L. and Rowan, Stuart J. and Tabor, Daniel P. and de Pablo, Juan J.},
journal={JACS Au},
volume={4},
number={6},
pages={2300-2311},
doi={10.1021/jacsau.4c00276},
year={2024}
}

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