[gmx-users] Ewald potential correction term?
ruiqiao at ews.uiuc.edu
Fri Jan 18 00:40:53 CET 2002
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
2. In the implementation, the correction term is
but in all other papers, it seems that it should be
could this be a bug?
Beckman Institute, UIUC
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