Next: , Previous: Anisotropy of Motion, Up: Dynamical Atom Properties Atomic “Temperature” Properties

                                 { M1 }
         property ::= DYN { KE } { M2 }
                          {TEMP} {AVE }
                                 { SD }


This property specifies the calculation of the average or standard deviation of the kinetic energy or temperature. This information is calculated from the velocity principal axis averages. The units for the average kinetic energy is kcal/mole. The unit for the standard deviation of the kinetic energy is cal/(deg*mole) – the normal units for heat capacity. The units of temperature moments is degrees Kelvin.

The temperature factors of the atoms are available, see Dynamical Properties of Position.