Dear All
I want to calculate the solvation free energy of SO4. I have a crystal-solution-crystal sandwich-like system. I've already finished geometry optimization and MD on it. Is it Ok that I just set the SO4 as SoluteAtoms and calculate its solvation energy? Or I have build a amorphous cell only containing K2SO4 cell to calculate the solvation free energy of SO4?
Another question, how can I how that the system has reached the equilibrium when I calculate the solvation free energy? I set the equilibration steps and production steps both as 1000000, and time steps as 1fs. The calculation can finish in less than 30 mins, although my computer isn't very powerful. I attached the chart of energy, it looks like the system didn't reach the equilibrium. Any suggestion would be appreciated.
Regards,
Jingjing
I want to calculate the solvation free energy of SO4. I have a crystal-solution-crystal sandwich-like system. I've already finished geometry optimization and MD on it. Is it Ok that I just set the SO4 as SoluteAtoms and calculate its solvation energy? Or I have build a amorphous cell only containing K2SO4 cell to calculate the solvation free energy of SO4?
Another question, how can I how that the system has reached the equilibrium when I calculate the solvation free energy? I set the equilibration steps and production steps both as 1000000, and time steps as 1fs. The calculation can finish in less than 30 mins, although my computer isn't very powerful. I attached the chart of energy, it looks like the system didn't reach the equilibrium. Any suggestion would be appreciated.
Regards,
Jingjing
