I have looked at the umbrella sampling tutorial. On the analysis section the gmx wham, I typed in the command and I wanted the units of the output graph to be in kJ/mol, so I changed the units to -units kJ. The output graph shows in units of kCal/mol. I just want to make sure what I need to input in the command to get units in kJ/mol and kT.
gmx wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kJ
That sounds strange. The default unit is kJ/mol. You shouldn’t need to specify -unit at all. If you are always getting kcal/mol then something strange is going on, likewise if you get kcal/mol when specifically stating that you want kJ/mol. Are you sure you are not getting kJ/mol?
What version of GROMACS are you using?
2022 and 2023, but thank you. I eventually ran it more times and it is working now.