[gmx-users] Total energy of a group of atoms

[Markus Kaukonen]

Dear All,

I'm planning to build a qm/mm interface using ase package
(https://wiki.fysik.dtu.dk/ase/ ).

Question:
Is it possible to divide the system in two (or more) groups say
group1: qm
group2 : mm
and get the total energy assoaciated to each of the groups?
(both bonded and non-bonded interactions).

terveisin, Markus


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