This repository has files for the Well-Tempered Metadynamics simulation of lasso peptides using HLDA CVs. Download and extract the zip file. It should contain 3 folders:
- MccJ25
- Uln (Ulleungin)
- Sun (Sungsanpin)
Each folder contains the set of parameters necessary to start a simulation with each specific peptide.
The simulations were performed with Amber20 patched with PLUMED version 2.7.1