Exercise 1 - Cook It

Nice to check that your new forcefield lets your favourite molecule move in fabulous ways, right? So why don’t you set up a “gas phase” calculation of a single copy of your molecule and run some molecular dynamics on it to see it dance?

Tips:

1. Your configuration will need to contain a single molecule at a low density (maybe 1.0e^-4 atoms Å^-3 or lower) in order to get a box with enough space to make the simulation viable.
2. No point in doing any Monte Carlo evolution, unless you really want to.
3. Make sure you’re looking at the configuration viewer when the simulation is running!