This data set was obtained for the paper: "Binding Energy Calculations of Anthracene and Rhodamine 6G H-type Dimers: A Comparative Study of DFT and SMD Methods".
The dataset includes:
Neccessary files to reproduce the trajectories for R6G and Anthracene MD simulations as well as the needed SMD files.
Additionally, there are exemplar DFT inputs and .xyz files for Anthracene and R6G at wB97X-D4/def2-QZVPP level of theory.
All files are in their native formats:
MD:
1. input files -> .inp
2. coordinates are in .pdb and .psf files
3. job scripts -> .sh
DFT:
The folders have all of the necessary inputs and .xyz files to run the SPE and BSSE calculations.
Additionally, all structures for all optimized dimers are provided as well in the folder ConvertedCoords