GROMACS version: 5.1.4
GROMACS modification: No
Here post your question: I have a slab geometry with silicon walls, SPC/E water, and potassium chloride. To add the ion-ion and ion-O pairs to CHARMM36 force field, I am planning to apply the parameters from J. Phys. Chem. B 1998, 102, 21, 4193–4204 (https://doi.org/10.1021/jp980642x).
I wonder if I can directly use the position of first peak r_io as sigma and the magnitude of first peak g_io as epsilon in ffnonbonded.itp.
I would greatly appreciate any advice.
[ pairtypes ]
; i j func sigma epsilon
O POT 1 0.28 0.457
O CLA 1 0.32 0.406
O O 1 0.275 0.298
