GROMACS version: 2022.4 GROMACS modification: No Dear all, I am running gmx wham with the following command: gmx wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal My results are not reasonable and dramatically change with the binning and the amount of sampling. This is the window overlap: When computing the FES, I obtained the black line with half of the samp…

GROMACS version: 2022 GROMACS modification: No I am preparing a simulation with the protein human Tim50 from alphafold embedded in a inner mitochondrial bilayer membrane provided by CHARMM-GUI. Many of the lipids used to construct the membrane need to be added to the Charmm36 topology file. Do the simulation files provided need to be converted into different file formats prior to…