GROMACS version:2022.6
GROMACS modification: Yes/No
Hello,
I am trying to find the ionic conductivity of ionic liquid but the values i am getting are very different , what is the steps to find ionic conductivity by Green-Kubo formulation. I have done it by extracting the charges from the topology file then multiplying the charge whith the displacement of the atom then taking summation of multiplied values.then dividing it by (6 * k_B * T * V). but the values are out of range.So if there is any explanation to why correct values are not coming or some more explanation is needed please let me know.
Thanks