[gmx-users] g_sorient with -v23 option
ddubov at ngs.ru
Tue May 22 13:12:08 CEST 2012
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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users