Hi again, Something went wrong with the equations which I tried to show.
So for the first equation please see eq. 9 in this paper: https://aip.scitation.org/doi/10.1063/1.2868752 and the second missing formula is: 1 / 6*V*K_B*T = 7.20677e-12 Best regards, Mahsa On Wed, Jun 12, 2019 at 3:12 PM Mahsa <ebadi.ma...@gmail.com> wrote: > Hi gmx-users, > > I use gmx current tool to calculate static conductivity by version 2018: > > gmx current -f md.xtc -o -dsp -md -mj -temp 423 -nojump -n index.ndx -s > topol.tpr > > Indeed the tool is useful, but I think some parts in the output are > confusing and need to be improved. > I think the generated dsp.xvg file which reports the MSD of translational > dipole moments vs time has the wrong unit in the plot. The unit should be > (S/m) ps according to this equation: > [image: Screen Shot 2019-06-12 at 14.35.45.png] > and the pre-factor fit reported in the output of dsp.xvg in my case is: > > [image: Screen Shot 2019-06-12 at 14.37.37.png] > but [(1.6 * 10^-19)^2 * (10^-18)] / [6*V*K_B*T] is equal to 7.20677e-12 > considering the conversion of MSD of dipole moments from (enm)^2 to (em)^2 > so it would be really helpful to add a hint in the documentation or the > code about that. > Finally, as far as I understood the reported sigma value in the output of > dsp.xvg should be multiplied by 10^-12 manually. > It took sometime for me to understand what is going on in the output :-) > Please correct me if I'm wrong or missed something in these comments. > > Best regards, > Mahsa > >
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