Hello all,

I am trying to compute total energies of several systems, but I am not sure if I am doing it the right way. Until now I simply used the command:

g_energy -f file.edr -s file.tpr -o ener.xvg

But after reading the manual, I found the -nmol (number of molecules in your sample) flag. If you are comparing systems formed by the same amount of molecules the relative energy is not affected. Still, if I am comparing energies of systems with different compositions this flag will affect them drastically...

Is this option mandatory?

Thank you very much for your time,
Andre
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