Dear Community,

I did some MD simulations (Forcite, Compass, 1-4 ns) on different polymers in vacuum and on AC constructs.

I always get higher potential energies (average over the last x*100ps) for the polymers in vacuum than for the AC systems.

Usually I would not expect that, i.e. the Hildebrand solubility parameter uses sqroot [(E_vac - E_bulk) / V_m] -> impossible because E_vac < E_bulk

Any hints?

Best regards.

RomanS