Gaussian16 data for "Dynamic electronic structure fluctuations in the de novo peptide ACC-dimer revealed by first-principles theory and machine learning"

This is the Gaussian 16 input and corresponding output, which was used as input into the machine learning presented in the paper titled "Dynamic electronic structure fluctuations in the de novo peptide ACC-dimer revealed by first-principles theory and machine learning". This upload is required before submission of the paper.The 1001 and 100 snapshots from different extractions are preserved in separated directories. Each snapshot directory *_snapshot has the initial GROMACS snapshot test_*.pdb , the geometry after truncating the solvation shell in various formats, the Gaussian16 input, qsub input and the output directory *.1 with a JobID number assigned by qsub. The output directory has the standard output from Gaussian in a .log file and greped output from the .fchk file in *.out .