Co-translocational unfolding of HP35 in MIL-101(Cr).

It contains input files to simulate translocation of a protein across pores of metal-organic frameworks (MOFs) using Molecular Dynamics (MD) simulations. HP35 and MIL-101(Cr) have been used as the protein and the MOF for current project, respectively. Required input files for each step of simulations have been kept in seperate folders. Description of the folders:

1. Topology folder: contains Forcefield files.
2. CanonicalSampling folder: contains input files corresponding to the canonical sampling run.
3. Translocation-simulation folder: contains input files for carrying out translocation simulation.

Folders contain nested subfolders. When required, we have provided a README.txt file in some of the subfolders. Contents of each folder/subfolder:

1. Run input file (.mdp).
2. Initial coordinates of the complete system (.gro).
3. Gromacs run binary file containing all input information (.tpr).