[gmx-users] Calculating dielectric constant using g_dipoles and g_dielectric

[bipin singh]

Hi All,

Can someone give me some insights regarding the context under which we use
the g_dipoles or g_dielectric (as mentioned below the two possible way of
calculating dielectric constant) to calculate the dielectric constant of
some molecule during simulation.


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.

g_dielectric calculates frequency dependent dielectric constants from the
autocorrelation function of the total dipole moment.

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Thanks and Regards,
Bipin Singh