This is related to issues #304 and #305 : the fact that the iMD forces are currently added to the frame after all of the simulation steps have been run combined with the fact that we recalculate the iMD forces each simulation step means that the forces added to the frame are the forces acting on the system in the positions before the final simulation step has been run, so they don't apply to the updated positions that are published at the same time in the frame.
We should change the ASE setup to calculate the iMD forces once after all simulations steps between frames have been run, so that the forces we publish are those that are relevant to the positions of the molecules published in the frame.
This is related to issues #304 and #305 : the fact that the iMD forces are currently added to the frame after all of the simulation steps have been run combined with the fact that we recalculate the iMD forces each simulation step means that the forces added to the frame are the forces acting on the system in the positions before the final simulation step has been run, so they don't apply to the updated positions that are published at the same time in the frame.
We should change the ASE setup to calculate the iMD forces once after all simulations steps between frames have been run, so that the forces we publish are those that are relevant to the positions of the molecules published in the frame.