Step 3 - Import Reference Data

At this point we would normally add an evolution layer in order to move our configuration contents around, but here we’ll import a trajectory instead.

Layer ⇨ Create… ⇨ Empty

Double-click the layer tab and rename it to   Import

Show the module palette for the current layer by clicking the Show Available Modules button at the bottom of the module list on the left

Drag an ImportTrajectory module from the Import section into the layer

An important thing to note here is that the ImportTrajectory module should run every iteration - otherwise, there is the risk of averaging calculated quantities over identical configuration snapshots in the trajectory and polluting your results.

Set the target file of the ImportTrajectory module to the 9molpcnt-IPA-water.xyz trajectory

Now we’re ready to add some calculation layers. Note that the ImportTrajectory has a configuration target just as many other modules do. Here it is the target configuration whose coordinates we are going to overwrite.

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