[gmx-users] g_sorient with -v23 option

Dmitri Dubov ddubov at ngs.ru
Tue May 22 13:12:08 CEST 2012

Hi, all,

I try to use g_sorient program to analyze SPC water molecules orientation around atomic ion. As I understand two molecule vectors are analyzed. For theta_1 calculation the dipole moment direction is used. Other two orthogonal vectors may be analyzed through theta_2 depending on -v23 option. But I see that this option have an influence also on theta_1 in sori.xvg, sord.xvg and scum.xvg output files! 

1. What is the reason?
2. When is the correct theta_1 calculated?
 Dmitri                          mailto:ddubov at ngs.ru
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