[gmx-users] g_dipoles, average not the same as from g_analyze
Emanuel Peter
Emanuel.Peter at chemie.uni-regensburg.de
Wed Jun 9 19:09:50 CEST 2010
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
More information about the gromacs.org_gmx-users
mailing list