Closed dprada closed 2 years ago
This PR fixes #1
devtools/README.md
double_well
1_running_the_simu.ipynb
double_well.py
data.yaml
traj.txt
Comments
This PR fixes #1
Changes
devtools/README.md
.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 parameterstraj.txt
: a first output file was uploaded with a trajectory 1 microsecond long (saved every 10 picoseconds).