Hi, I try to use OpenMM for aMD simulations. Specifically, I would like to use (DISEI-aMD) (see http://pubs.acs.org/doi/abs/10.1021/ct501090y), where only the direct intra solute electrostatic interactions are accelerated. Can I use AMDForceGroupIntegrator for this? How can I create a force group ba...

Dear all,
How can I determine the potential energy of the different forces specified in the forcefield (torsion, harmonic bond...) for every frame in my trajectory after the simulation has finished?

Thanks in advanced for your help
All the best
Marten