Dear All,

I am trying to do the ''Calculating the solvation free energy of propionic acid in n-octanol '' tutorial.

The problem I have is that the final answer is far different with any change in the setting of the simulation. For example, first, The answer for running solvation free energy for all contributions in a single calculation is different

from the setting the contribution to Vdw or electrostatic only! Second is the change in the setting of the equilibration and production steps, the final answer is far different for various equilibration and production steps. The third difference comes for setting dynamic ensemble when I am trying NPT instead of NVT, electrostatic solvation free energy is -64 while it is -29 for NVT ensemble. The fourth difference, by checking the optimize cell option for geometry optimization options in solvation free energy task, the answer will be totally different.

Do you have any idea for the output variation with small simulation setting changes?

Thanks