[gmx-users] Computing energies using g_energy (is -nmol mandatory?)
aff at eq.uc.pt
Thu Nov 29 17:53:26 CET 2012
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,
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