i-PMF Web Calculator
Potentials of mean force for ion-ion interactions

Ion 1

Ion 2

Pro-tip: Click anywhere within the plot and drag your mouse in the x direction to zoom-in on a specific region.

More Information

This web app is a companion to our recent J. Phys. Chem. B article:

Using Interpolation for Fast and Accurate Calculation of Ion–Ion Interactions

We performed extensive molecular dynamics (MD) simulations of pairs of ions of various sizes and charge interacting in explicit water (TIP3P) under ambient conditions. From these simulations, we computed potentials of mean force (PMFs) for the ion-ion interactions. It can take 100 hours to simulate each PMF by MD, but thanks to our interactive plot above, you can access the PMFs within seconds.