Supporting Files for Simulating Organic Molecules: AMBER Inputs, Force Fields, and ADF Calculations

This dataset contains all the necessary files to replicate and extend the simulations presented in the research titled [Computational Design of Dopant-Free Hole Transporting Materials: Achieving an Optimal Balance Between Water Stability and Charge Transport]. It includes: Input files for AMBER simulations (Min, NVT, and NPT) Force field parameter files (.frcmod and .prepi) generated using the Antechamber package Topology and coordinate files (.prmtop and .prmcrd) Sample job files for running simulations, including systems with water molecules ADF input files for calculating electronic coupling These files are organized by molecule (TQ4, TF1, TF2, and TF4) and are ready for use with minimal modifications. The provided materials are intended to help researchers continue and build upon this project. Detailed instructions for using these files are included.