This repository contains the necessary topology, structure, gromacs parameter and plumed files used in this work. In particular,
- TOPO_MDP folder containts GROMACS topology and parameter files.
- INITIAL_STRUCTURES folder contains the initial structures of each of the 32 replicas used in the EMMI simulation.
- PRODUCTION containst the plumed file and the associated companion files such as an index file, data GMM file (MT_TAU.dat) and pdb files
The entire trajectories can be found in Zenobo https://zenodo.org/record/5507453#.YUINRi0RrJE