GROMACS modification: No
Dear GROMACS users,
I have a fundamental question about the Potential of Mean Force (PMF). Does this quantity a path-dependent value or not?
Let’s say we have two graphene sheets stacked on each other (see Figer below). Theoretically, does it make any difference if we choose reaction coordinates I or II to calculate the total PMF for a full separation of sheets? In other words, should we expect to see the same value for energy difference between state A and B regardless of our reaction coordinates?