Secondary structure determines electron transport in peptides

Contents include molecular dynamics trajectory and topology files used in this study. trajs.zip Solvent-stripped trajectories are provided in zip format. Directories are organized by amino acid composition and holding stage. for example, `trajs/gly/MGGM/hold6-orient-efield/strip_0.dcd` is the path for the first replicate of peptide MGGM at inter-anchor holding stage of 6 Angstrom topology files are included one directory above trajectory files, e.g. `trajs/gly/MGGM/strip.psf` is the topology file for peptide MGGM (at any holding stage) runfiles.zip Python scripts for system preparation and peptide simulations following same directory structure as above