GROMACS version: 2024.3-plumed_2.9.3
GROMACS modification: Yes
I performed PMF (Potential of Mean Force) calculations on an ion channel containing four ions in the selectivity filter. Following a 500 ns simulation in the presence of a ligand, the ligand entered the cavity. I then pulled the ligand from the cavity to the bulk solvent. The resulting histogram from the PMF analysis is shown below. Could you please advise whether this result appears accurate or if there might be any errors in the calculation?
