AMBER Archive (2001)

Subject: PME model

From: Jerry wu (jerrywu66_at_hotmail.com)
Date: Sun Nov 11 2001 - 01:01:40 CST

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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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