At the moment OpenMM delivers the user forces and forces resulting from interactions within the system (i.e. between the particles) separately, under the keys particle_forces_system and user_forces, but ASE does not. We should change the ASE implementation to bring it in line with that of OpenMM.
At the moment OpenMM delivers the user forces and forces resulting from interactions within the system (i.e. between the particles) separately, under the keys
particle_forces_systemanduser_forces, but ASE does not. We should change the ASE implementation to bring it in line with that of OpenMM.