ENM in Gromacs

This is a set of experimental scripts for Elastic Network Model MD in Gromacs.

To get Gromacs coordinates:

./generate_gro.py protein.pdb A

for chain A or:

./generate_gro.py protein.pdb all

for all chains.

To get Gromacs topology:

./generate_top2.py protein.pdb A

for chain A or:

./generate_top2.py protein.pdb all

for all chains.

Next try with mdp files provided.