GROMACS version:2024.01
Based on E-H equation above, I exported the dsp file using gmx current in gromacs. Inside the file contains the y function from dy/dt in the equation, the file gives the units of y as S/(ms·ps), and according to the literature, all that is needed is to fit the data and the slope is the conductivity .
I looked up a piece of literature that is more of the same type as mine, using the same magnitude and the same method as me.
Here is his data:
I imported the image from the literature into origin to fit it, and it came out to 1.78686E-12, but the 0.5M fit from the literature came out to 1.710 in the table.
My question is: Is it possible to derive from y (in units of :s·m-1·ps-1) to t(ps) and then solve for the limit to get s/m with a change in magnitude that I’m not multiplying?
I tried to derive the change in units for this process, but it didn’t work out correctly.
Thanks to all!