[gmx-users] Total energy of a group of atoms
markus.kaukonen at iki.fi
Mon Jun 11 12:22:16 CEST 2012
Sorry to trouble you with the same question, but my question from last
friday was probably badly formulated, so I'll try again.
Assume our system consists of ten atoms (atom indexes 1-10).
It has two groups,
group A has atoms 1, 7, 9
group B has atoms 2-6, 8, 10
Is it possible (either during the run or by postprocessing)
to get the total energies associated to groups A and B (thus E_tot =
E_tot(A) + E_tot(B) )?
If not, what would be easiest strategy to hack this out? Would it be
g_energy or g_enemat or something else?
--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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