I don’t think you should compare the COM Pull En.
output with the work of the pulling potential. If they are “almost the same” but one with negative value, I would think it might be more of a coincidence. Does What does "COM-pull-energy" mean in the pulling process help?
Otherwise, could you post your COM Pull En.
plot (and the output from gmx energy
) along with the pullx.xvg plot and the value of the constant force you are pulling with?