Dear Prof. Todorov
I hope you be well. I have a question about the Etot in DLPOLY. Should Etot be the sum of the different energies presented in the output? I mean: Etot=Econf+Ecoul+Evdw? If so, why Etot in the output presented in the output is not equal to the sum of the other energies presented in the output file? The difference is very much.
Best Regards
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