Computational hole mobilities in (pseudo-)amorphous organic semiconductors (molecular dynamics trajectories and docking clusters)

This repository contains all the molecular dynamics and docking structures used for the calculation of the hole mobilities of molecules 1-10 in the manuscript entitled "Computational hole mobility prediction for (pseudo-)amorphous organic semiconductors", by M. Pérez-Escribano, J. Cerdá, E. Ortí and J. Calbo. Inside dataset.tar.gz, the following directories can be found: MD_amorphous: NVT (298.15) trajectory snapshots for molecules 1-10 and their modeled amorphous phaseMD_pseudo: (298.15) trajectory snapshots for molecules 1-10 and their modeled pseudo-amorphous phaseDocking: Molecular clusters obtained by means of the iterative docking procedure described in the manuscript for molecules 1-10Any additional molecular structure can be retrieved from the corresponding authors.