Neat and P3HT-Based Blend Morphologies for PCBM and PTEG-1

<div>The dataset contains:</div><div><div><b>1. Coarse-grained and backmapped morphologies. </b></div><div>The folder "<i>P3HT_PCBM/evap_11us/p3htpcbm_h12dA</i>" contains the morphology (and topology) of a P3HT:PCBM blend (replica <i>A</i>) obtained via CG solvent evaporation MD simulations with a drying time of 11 microseconds. The subfolder "<i>backmppd</i>" contains the corresponding backmapped, all-atom morphology.</div><div>Analogously, the folders "<i>P3HT_PTEG1</i>", "<i>neat_PCBM</i>", and "<i>neat_PTEG1</i>"contain morphologies for P3HT:PTEG-1 blends, neat PCBM films, and neat PTEG-1 films, respectively.</div><div><br></div><div><b>2. GROMACS topology files.</b> These, both at the coarse-grain and all-atom level, can be found in the itps folder.</div><div><br></div><div><b>3. Mapping files. </b>The mapping files needed by <i>backward.py</i> (https://github.com/tsjerk/backward) to perform the backmapping can be found in the "<i>mapping_files</i>" folder.</div></div><div><br></div><div><b>References:</b></div><div><div>If you find the P3HT:PCBM data and topologies useful for your research please cite [<i>JACS</i> <b>2017</b>, 139, 3697-3705, DOI: 10.1021/jacs.6b11717].<br></div><div><br></div><div>If you find the P3HT:PTEG-1 data and topologies useful for your research please cite [<i>Adv. Funct. Mater.</i> <b>2020</b>, 2004799, DOI: 10.1002/adfm.202004799].</div></div>