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.
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu 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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