Step 7 - Refine the Simulation

Restart the simulation and monitor the progress of the r-factors and eReq value in the EPSR module.

Refine (EPSR) layer tab

Double-click the EPSR module to open it in a tab and see all of the associated graphs

Click the R-Factor tab to view the R-Factor (bottom) and EReq (top) graphs

Once the additional energy has stabilised at 10.0, we can increase it to 20.0 to improve our fit a little more.

Find the EPSR module options

Change the EReq value to 20

Keep running until the applied potential gets to the new limit - we don’t want the empirical potential to be varying too much while we’re conducting our production run, otherwise any properties we calculate may be calculated from a series of configuration that do no represent a stable structural point. Once it has, we can save another restart file if we want:

Simulation ⇨ Save Restart Point…

Change the filename to refined.restart and click Save

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