These datasets contain molecular dynamics trajectories, structural files, force field files, and Gromacs production input files of beta-sheet forming antimicrobial peptide/peptides (GL13K) in solution. Each zip file contains 5 independent replicas. A5, A7, A11, GL13K, GL13K_neutral, GL13KR1, and GL13KR1_neutral (7 systems - 35 replicas) are simulations of a single peptide in solution. Each has 500 ns simulations per replica. Charged and Uncharged aggregations (2 systems - 10 replicas) are simulations of 8 peptides in solution. For charged and uncharged systems, each replica has 1000 and 1500 ns simulations per replica. The simulations were done in explicit water, but the water has been removed to make the files a reasonable size for upload.

Acknowledgements: This research was supported in part by Discovery Grant #RGPIN-2021-03470 from the National Sciences and Engineering Research Council of Canada. This research was enabled in part by support provided by Calcul Quebec (www.calculquebec.ca) and the Digital Research Alliance of Canada (https://alliancecan.ca). This research was undertaken, in part, thanks to funding from the Canada Research Chairs Program under grant number CRC-2020-00225. The authors thank Dr. Christine DeWolf and Dr. Deniz Meneksedag-Erol for useful discussion