In the output:

1. kerogen III-A.xsd: this is the final structure (at the last time step).

2. kerogen III-A Anneal.std: these are FIVE structures produced using the lowest energy structure from each complete annealing cycle.

Now after the Anneal run, I will continue to do Forcite Dynamics run. I am thinking about which structure from the above SIX I should start with.

I have the "potential energy" of the FIVE structures from "kerogen III-A Anneal Energy.xcd". So I wanted to compare which structure has the smallest energy.

However, I have an issue now. I found that in "kerogen III-A Energies.xcd" this file, "Potential energy" here seems to be different energy term from the "Potential energy" in "kerogen III-A Anneal Energy.xcd".

Thanks for your comments!

Best regards,

Min