ASH (quantum mechanics/molecular mechanics) input and output files including the mamba Python/package environment details and CHARMM36m protein force field files.
A small test for convergence of the density functional theory basis.
CSV files containing computed vibrational spectra extracted from the ASH outputs (and the shell scripts that extracted them); R and Python scripts processing these data and generating spectral plots as well as the plots themselves.
A small test for convergence of the density functional theory basis.
CSV files containing computed vibrational spectra extracted from the ASH outputs (and the shell scripts that extracted them); R and Python scripts processing these data and generating spectral plots as well as the plots themselves.