[gmx-users] g_dipole for spce

[Jamie Seyed]

Dear all,
I tried to use g_dipole for a SPC/E water system and I got these results.
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Dipole moment (Debye)
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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
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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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