title: Neat and P3HT-Based Blend Morphologies for PCBM and PTEG-1
author: Riccardo Alessandri
description: The 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].