[gmx-users] electrostatic energy calculation

Maryam Kowsar maryam.kowsar at gmail.com
Tue Aug 2 11:26:41 CEST 2016

Dear all,

I want to calculate the electrostatic energy (coulomb SR and LR) for a set
of molecules during the whole simulation. I used g_energy -f ener.edr -o
(with or without -nmol option), but it only gives me 1 average output for
the last step.I tried g_enemat -f -etot (-emat) but it stops needing a
group.dat file. Is there a way to calculate coulomb energy in all steps
preferably for a set of desired charged molecules?

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