This simulation uses slurm and a GPU cluster to simulate the unfolding of 
F13W G29A protein A. To run the simulation, a reference conformation of the 
protein should be placed in a ''reference'' subdirectory of the top-level
directory of this repository (i.e., you should have a file at 
./reference/proteinA.pdb). This file is based on PDB 1BDD, and a similar file
can be generated by the user; to respect intellectual property rights, the file
is not included in this example directory.

Note that this directory is merely an example and is not intended to work for 
users 'out of the box'.  At minimum, the user will need to change paths in 
env.sh and run.slurm.