GROMACS version:2022.4
Halo Experts,
Goodday!
I have pulled a drug molecule from aqueous phase to lipid bilayer core . I sampled the distance by 0.4 nm distance. Total distance pull is 3.6 nm. I have got permeability value close to the experimental one. Should I take more windows with 0.2nm for publications ? I have done constrained md for each of the window. In publications , 0.1 to 0.2nm is taken . My graph mimics other molecules in publications too. Please guide me out.