Hi, I simulate liquid water 1397 molecules with specifying two groups with index file; 1 molecule and rest of the molecules 1396. When I obtain average LJ energy per molecule for whole system (with -nmol), I get 16 kJ/mol, but when I obtain it from interaction between groups, LJ-SR:group1-group2, I get 8 kJ/mol. A factor of 2 is missing. Can any one who knows please explain me why?
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