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Dear Ambers,
I am using PME method to calculate the full electrostatic energy of a unit
cell. But the water density is very difficult to get close to 1. I can only
get 0.8 value. Would you please give me how to deal with it?
My simulated box size is 32*32*32, I defined BOXX, BOXY, BOXZ as 36, 36, 36.
The PME input was as follows:
32.12 32.56 33.67 90.0 90.0 90.0
36 36 36 4 0 0 0
0.00001
Your kind help is greatly appreciated.
Jerry
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Received on Sat Nov 10 2001 - 23:01:40 PST
