[gmx-users] Ewald potential correction term?

[Rui Qiao]

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 
	   -1/(6*epison*V)*|M|^2
	   but in all other papers, it seems that it should be
	   +1/(6*epison*V)*|M|^2
	   could this be a bug?

	sincerely,

	Rui

------------------------
Rui Qiao
Research Assistant
Beckman Institute, UIUC