[gmx-users] Ewald potential correction term?

Rui Qiao ruiqiao at ews.uiuc.edu
Fri Jan 18 00:40:53 CET 2002

Dear all:
	I look into the code on Ewald method, and it seems that when there
is non-zero system dipole, one should apply a correction term on the
potential energy. Gormacs does implement this in function 
	ewald_LRcorrection()	in file: ewald_util.c

	but two issues are:
	1. In the manual, it seems that such option is not documented as a
mdrun option;
	2. In the implementation, the correction term is 
	   but in all other papers, it seems that it should be
	   could this be a bug?



Rui Qiao
Research Assistant
Beckman Institute, UIUC

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