GROMACS version: 2020.4
GROMACS modification: No
Dear GROMACS users,
I know there are few topics related to this question but I couldn’t find a solution based on previous discussions. My question is how should we set up our system to get the surface tension of a liquid from gmx energy #Surf*SurfTen?
Particularly, what are the mdp parameters for pressure coupling, which ensemble, should we have a vacuum/liquid interface or not? If yes, how can we maintain it through the NPT ensemble?
Thank you in advance,