Dear Emanuel,
Please, check
http://lists.gromacs.org/pipermail/gmx-users/2010-March/049316.html
and Berk reply.
I did never use -av (-a ?) option, maybe there is similar bug in average.xvg.
Anyway last column of Mtot.xvg gives really correct norm of M_tot vector!
Regards,
Dmitri
---------
> Dear gromacs users,
> Sorry but my last email was not correct.
> I have following question:
> With the use of the g_dipoles tool I have analysed the average
> dipole moment using following command:
> g_dipoles -f *.trr -s *.tpr -n *.ndx -av average.xvg
> I think the option -av calculates the average of the dipole moment of the
> system I have chosen.
> Following output is given:
> x1 = time (ps)
> y1 = aver1
> y2 = aver2**2
> y3 = aver1 - aver2**2
> ...
> I have taken the root of aver2 (y2^(1/2)) to get and plotted that against x1.
> Mtot.xvg corresponds to the following quantities:
> x1 = time (ps)
> y1 = M_x
> y2 = M_y
> y3 = M_z
> y4 = M_tot
> I plotted M_tot against time and calculated the average by using g_analyze.
> Now I have following problem:
> My average value from g_analyze is not equal to the value of which I
> received from g_dipoles.
> The difference between the two values is at about 20 Debye.
> Could you tell me the reason why there exists a difference?
> Does g_dipoles calculate the average in another way than g_analyze?
> Thank you for your kind answer in advance.
> Best regards,
> Emanuel Peter
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