RE: PME non-zero charge

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Fri Nov 07 2008 - 01:51:03 CST

On Fri, 7 Nov 2008, Himanshu Khandelia wrote:

HK> Interesting to know this about the uniform neutralizing charge
HK> density. Do other programs (AMBER, CHARMM, GROMACS etc.) do
HK> something similar?

yes. it is actually not that a neutralizing jellium is applied,
but rather that the diverging term at G=0 is simply ignored.
this is _equivalent_ to a neutralizing jellium.

cheers,
   axel.
 
HK> -Himanshu
HK>

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