Dear all, I tried to use g_dipole for a SPC/E water system and I got these results. ----------------------------------------- Dipole moment (Debye) --------------------- Average = 2.3506 Std. Dev. = 0.0143 Error = 0.0001 The following averages for the complete trajectory have been calculated: Total < M_x > = 4.34454 Debye Total < M_y > = -10.3785 Debye Total < M_z > = -2.2976 Debye Total < M_x^2 > = 239.768 Debye^2 Total < M_y^2 > = 557.705 Debye^2 Total < M_z^2 > = 541.547 Debye^2 Total < |M|^2 > = 1339.02 Debye^2 Total < |M| >^2 = 131.868 Debye^2 < |M|^2 > - < |M| >^2 = 1207.15 Debye^2 Finite system Kirkwood g factor G_k = 1.01149 Infinite system Kirkwood g factor g_k = 0.691347 Epsilon = 19.810 ---------------------------------------------------------- Are they reasonable results (for example Epsilon = 19.810) and others?? I checked the average value 2.3506 with literatures and it seems ok. I appreciate if someone have a look at them and let me know if I have any mistake or not. Many Thanks in Advance/Jamie
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