The frame order theory is defined as a bridging physics theory for rigid body motions based on the statistical mechanical ordering of reference frames. It is implemented as a new analysis type in relax designed for the study of rigid body motions in molecules. The theory aims to unify all rotational molecular physics techniques via a single statistical mechanical molecular dynamics (MD) model, by defining a series of rank-2n frame order tensors. These tensors encapsulate the maximum information content of a rotational molecular physics experiment, as well as what type of information is contained in the data. To use the frame order theory, two steps are required:
The relax user manual (PDF), created 2019-06-14.