Hello,
The total energy may have more components than the ones you see in the OUTPUT file. Apart from the usual components it also includes kinetic energy, rotational energy, a PV term, and a conserved quantity for ensembles, etc.
Regards,
Ilian Todorov
-----Original Message-----
From: DL_POLY Mailing List <[log in to unmask]> On Behalf Of Mohsen Abbaspour
Sent: 21 January 2019 18:36
To: [log in to unmask]
Subject: Etot
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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