File to perform molecular dynamics simualtions

In these folders, the user will find all the necessary file to reproduce calculations we have performed.
For each of the six investigated system a structural file (.gro), a topology file (.top) and a gromacs binary file containing MD settings (.tpr) is provided.

To run the calculation please use gromacs-5.1.2 or newer.

The command to run is:

~$ mdrun -v -deffnm md_0_1 -cpo rst-1.cpt