Now we will smoothen the target atomistic distribution data and regenerate the initial guess potential. Smoothing is not always necessary, but we will do it for the sake of this tutorial.
Select the rdf_cgcg_tgt file in the Target distribution input box, and click on the Smoothen button below. A window opens showing both the original and the smoothed data.
You may zoom on the chart by scrolling your mouse wheel. To move around (pan) click and drag the chart.
Smoothing and interpolation of data points is possible in two separate ranges. The range input boxes have a minimum and maximum value (from - to). In this example, we will smooth in the range 1.0 - 3.5.
Click on the minumum value of range1. The range is drawn on the chart. Set the value to 1.0.
Click on the maximum value of range1. Set the value to 3.5.
We leave all other options as they are. If you wish, you are of course free to play with different parameters. The effects are immediately shown on the chart.
Click on the Accept button. The smoothing window closes, and a new file rdf_cgcg_tgt_smt appears in the target distribution input box.
We will use the smoothed file to regenerate the initial potential guess.
Select the file rdf_cgcg_tgt_smt and click on the Generate potential button. This generates a new initial guess potential file.
In the next step, we will download this file and use it to run a short coarse-grained simulation.