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Order parameters: order.f

This utility computes the order parameters of selected molecular vectors relative to the Z-axis, as well as angular distributions of these vectors.

Compilation:

f77 -O3 -o order order.f tranal_base.f

Input parameters for this utility follow after the trajectory parameters in the following format:

further comments.

The order parameter for a specific molecular vector is defined as


\begin{displaymath}S = \langle \frac{3\cos^2\theta - 1}{2}\rangle\end{displaymath}

where $\theta$ is the angle between the molecular vector and Z-axis, and averaging is taken over all molecules and time frames. The output lists also NMR dipole coupling for the corresponding vectors as:


\begin{displaymath}C = \langle \frac{3\cos^2\theta - 1}{2\vert r\vert^3}\rangle\end{displaymath}

where $\vert r\vert$ is the length of the corresponding molecular vector.


next up previous contents
Next: Radial distribution functions: rdf.f Up: Tranal utility Previous: Lateral diffusion: latdiff.f   Contents
Alexander Lyubartsev 2015-02-06