Group/group and pe/atom pair is evdwl + ecoul + elong?


In the computes group/group and pe/atom, is the pair keyword equal to the thermo_style keywords : evdwl + ecoul + elong, and the kspace keyword is elong?



If the group/group and pe/atom group-ID is given as “all”, the values should be the same?

That depends on the individual settings of the commands, but also pe/atom is a per-atom computation while compute group/group computes a global value.

Please look it up in the documentation.

Hi Axel,

As usual, I appreciate your comments, and I have read the documentations.

What I’m asking is if the meaning of pair is the summation of the Van der Waals, Coulombic and long range (kspace) energies.

I know how to use the computes, I just need to be sure the keyword meaning are correct.


But those are explained in the manual as well and quite clearly so. We write documentation, so we don’t have to explain and confirm it all the time. If that doesn’t satisfy you, just set up some simple tests to confirm or disprove any hypothesis you might have. You know, apply the scientific method™. (You could also approach this “archeologically” by digging into the source codes).

Just asking somebody does not give you more certainty than looking it up. After all, how would you know that someone answering is not remembering it wrong or is misunderstanding the documentation in the same way that you may feel you are misunderstanding it?

If you feel the documentation is ambiguous you should explain exactly why and how.