[gmx-users] Regarding the difference between g_dipoles and g_dielectric calculations
bipinelmat at gmail.com
Wed Jun 18 09:38:50 CEST 2014
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
>From this you can compute e.g. the dielectric constant for low-dielectric
g_dielectric calculates frequency dependent dielectric constants from the
autocorrelation function of the total dipole moment.
Thanks and Regards,
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