History

2026.10.17 – First release: the ionic conductivity

• The ionic conductivity of electrolytes from MD with fixed charges, by Einstein-Helfand from the collective displacement of the ions’ charges and by Nernst-Einstein from their self-diffusion, and the ionicity; errors from independent runs or blocks; the Yeh-Hummer correction of the self-diffusion with the viscosity from a Viscosity step.

• Runs its own MD or analyzes the MD earlier in the flowchart, and checks before the job runs that the MD samples the positions often enough.