RE: PME non-zero charge

From: Axel Kohlmeyer (
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.

HK> -Himanshu

Axel Kohlmeyer
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

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