Hi, the QM Calculate Energy task takes the instantaneous conformation of your system and provides you with a total energy, and a variety of other properties of the electronic structure. Since you are only calculating a single frame and will not be running a trajectory, this is not a statistical averaging in the free energy sense and the concept of 'default temperature' does not really apply to this type of calculation. All the best, Felix

Felix HankeHi, the QM Calculate Energy task takes the instantaneous conformation of your system and provides you with a total energy, and a variety of other properties of the electronic structure. Since you are only calculating a single frame and will not be running a trajectory, this is not a statistical averaging in the free energy sense and the concept of 'default temperature' does not really apply to this type of calculation.

All the best,

Felix