[gmx-users] positive potential energy

[Emran Heshmati]

Hi all
I run two simulations on a 16 aa peptide under the same conditions
(forcefield, simulation duration, ...) except the solvent in one of
the simulations was TFE instead of water. The potential energy in the TFE
containing system was positive (about 140000 Kj/mol), while in water
containing system was negative (about -70000 Kj/mol). Is it normal? or some
kind of error has occurred?