Function to clean and compress output

[oliverfleetwood]

files to create

• one xtc file per point and iteration. The first frame should be the restrained output coordinates. The other frames are the swarm outputcoordiantes.

To keep

• all pull xvg files

Files to remove

• TPR files
• Log files
• checkpoints
• gro files, not for the last iteration though
• mdp files
• energy files etc.
• ...

Make this a script that you can call from the command line with the iterations to clean and compress as optional arguments.