Step 6 - Next Steps

Now that our simulation is equilibrated, we will consider the quality of our calculations against the reference experimental data. The reference potential which we took from an off-the-shelf forcefield actually does an excellent job of reproducing the data, so there is very little else to do in terms of refining the potential in order to get better agreement. We also have limited options for analysing further the structure of the system - for a single-component atomic fluid the radial distribution function pretty much tells you everything you need to know.

You’re now prepared for more useful / interesting / exciting (delete as appropriate) examples - a good next step would be to try the liquid water example.

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