Re: [gmx-users] Deviations in free energies with slow growth (single and 3-step process)

David Thanks for your answer. I'm aware of that problem, but the idea was, that such a small system is very close to equilibrium on a 10ns timescale (maybe to optimistic). Actually, the thought behind it was to compare the results of the different free energy calculation methods. Now, if I

Re: [gmx-users] Deviations in free energies with slow growth (single and 3-step process)

Maik, Thanks for your answer. I'm aware of that problem, but the idea was, that such a small system is very close to equilibrium on a 10ns timescale (maybe to optimistic). I am not sure the issue with slow growth is as simple as what timescale does it take for the system to equilibrate?. In

[gmx-users] Deviations in free energies with slow growth (single and 3-step process)

Hi all I ran into a problem while testing some free energy methods. I simulated a switching process (slow growth TI) over 10ns of ethane to methanol with hardcore slow-growth in water (365 TIP4P waters,PME) and in vacuum. The thermodynamic cycle of this calculation yields a DeltaG, which is