Hi,Everyone,
I am using the node permittivity script (the one from the track file analysis) written by Reinier Akkermans. The calculation step is to draw 216 acetonitrile with a density of 0.77, then do 500ps NVT, followed by 1000ps Npt at 298, The pressure is 0.0001Gpa, and the final density is about 0.8. However, when analyzing the track file to calculate the dielectric constant, the result is very large, reaching about 580. I don't know what went wrong. Thank you very much for your answers.