QM input, output files and associated scripts for the manuscript titled "A geometric criterion links HIV-1 capsid topography to its biophysicsl properties and function"

Each numbered directory contains a different amount of carbon atoms making a general capsid shape ├── 452├── c352├── c524├── plots├── README.md├── scripts└── single_carbon_atom plots -> lowest energy structure of each topological class of fullerene-> plot of labeled structures and non-labeled structures scripts -> scripts for submitting jobs, plotting results, calculating energies i/o for c352 --> 352 carbon atoms452 --> 452 carbon atomsc524 --> 524 carbon atoms structure of the carbon directories:in_structs/finished -> contains the original xyz inputsorca_in -> working orca dirorca_out -> contains FILE_NAME.out from the qm simulationsorca_traj -> orca output for every geometry stepXTB_structures -> final orca optimized step ; comments contain energies in au, and xi values for structureenergies.dat -> index energy filename (from orca_out) xyz_list.txt -> list of the xyz files for processinglogs -> log of condor script orca calculations were obtained by loading in a xyz file, changing the name to structure.xyz, sent off to a free cpu using condor then sorted to output, traj, and final xyz directories as described above