Date: Wed Jul 28 2010 - 22:42:07 CDT
I calculated electrostatic interaction between two group of atoms with and
without periodic boundary condition. But the values are different.
Ex: Elec. without PBC = 155 kcal/mol
Elec. with PBC = 300 kcal/mol
According to the unit of the interaction energy, Interaction energies are
calculated for mole. so Why this difference?
Does any one have an answer.
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