Hello,
I want to modeling the hydration structure of Na+ using periodic boundary condition.
I wonder please how to creat my system? A metal ion and hundreds of water molecules (Reported papers did)?
The charge of my system is +1. If the periodic boundary condition is used, that is,
there are infinite number of same mirror images distributed in the three dimensional space.
Then, the electrostatic potential energy will be infinite large, which means that the energy of a unit cell is infinite.
I think that once the periodic boundary condition is used, the system's charge, dipole moment should be equal zero.
I don't understand that how a charged system can be simulated using periodic boundary condition.
No need to add conterion?
Could you please tell me why? Sorry to disturd you and I look forward to your answer.
Best wishes,
Dandan Yuan
Nanjing University
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Received on Sat Jun 07 2014 - 21:30:02 PDT
