g dipoles

From wiki.gromacs.org

g_dipoles computes the total dipole plus fluctuations of a simulation system. From this you can compute e.g. the dielectric constant for low dielectric media.

The file Mtot.xvg contains the total dipole moment of a frame, the components as well as the norm of the vector. The file aver.xvg contains < orMuor2 > and < orMuor >2 during the simulation. The file dipdist.xvg contains the distribution of dipole moments during the simulation The mu max is used as the highest value in the distribution graph.

[edit] Output

The following is the average dipole per molecule:

Dipole moment (Debye)
---------------------
Average  =   0.4463  Std. Dev. =   0.5010  Error =   0.0003

Following are the component average values over time from dipole moment of your selected group:

The following averages for the complete trajectory have been calculated:
Total < M_x > = -2.20102 Debye
Total < M_y > = -1.65231 Debye
Total < M_z > = -2.24414 Debye

Following are average deviation from zero (squared) from each component over time:

Total < M_x^2 > = 1200.66 Debye^2
Total < M_y^2 > = 1200.07 Debye^2
Total < M_z^2 > = 1252.29 Debye^2

Following is the average deviation from zero (squared) from total dipole momentum over time:

Total < |M|^2 > = 3653.02 Debye^2

Following is the average orientation (squared) of the total dipole momentum of your selected group over time.

Total < |M| >^2 = 12.6108 Debye^2

[edit] Reference

• Manual:g dipoles_3.3.2
• GROMACS Manual, Appendix D21
• g_dipoles, Online Manual