Adding instructions and script to run the MD of a particle in a 3D double well potential

[dprada]

Comments

This PR fixes #1

Changes

• Instructions to create the conda environment to work with this repo were implemented in devtools/README.md.
• A new directory called double_well was added. Inside, the following files can be found:
  • 1_running_the_simu.ipynb: Instructions to run the molecular dynamics simulation were added in a jupyter notebook.
  • double_well.py: The python script to run the simulation.
  • data.yaml: simulation parameters
  • traj.txt: a first output file was uploaded with a trajectory 1 microsecond long (saved every 10 picoseconds).