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itps.zip (237.89 kB)
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mapping_files.zip (3.6 kB)
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morphologies.zip (75.46 MB)
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Neat and P3HT-Based Blend Morphologies for PCBM and PTEG-1
dataset
posted on 2020-05-24, 13:36 authored by Riccardo AlessandriRiccardo Alessandri, Selim Sami, Jonathan BarnoudJonathan Barnoud, Alex H. de Vries, Siewert J. Marrink, Remco W.A. HavenithThe dataset contains:
1. Coarse-grained and backmapped morphologies.
The folder "P3HT_PCBM/evap_11us/p3htpcbm_h12dA" contains the morphology (and topology) of a P3HT:PCBM blend (replica A) obtained via CG solvent evaporation MD simulations with a drying time of 11 microseconds. The subfolder "backmppd" contains the corresponding backmapped, all-atom morphology.
Analogously, the folders "P3HT_PTEG1", "neat_PCBM", and "neat_PTEG1"contain morphologies for P3HT:PTEG-1 blends, neat PCBM films, and neat PTEG-1 films, respectively.
2. GROMACS topology files. These, both at the coarse-grain and all-atom level, can be found in the itps folder.
3. Mapping files. The mapping files needed by backward.py (https://github.com/tsjerk/backward) to perform the backmapping can be found in the "mapping_files" folder.
References:
If you find the P3HT:PCBM data and topologies useful for your research please cite [JACS 2017, 139, 3697-3705, DOI: 10.1021/jacs.6b11717].
If you find the P3HT:PTEG-1 data and topologies useful for your research please cite [Adv. Funct. Mater. 2020, 2004799, DOI: 10.1002/adfm.202004799].
