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

Markus Kaukonen markus.kaukonen at iki.fi
Fri Jun 8 16:42:00 CEST 2012

Dear All,

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

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

--Markus.Kaukonen at iki.fi
--office: 1st year student at Helsinki University
--home: Viinirinne 3 F 12, 02630 Espoo, FIN
--tel: h 045-1242068

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