Visualization of local temperatures and other atomic properties with ADFmovie

Local temperature averaging in ReaxFF

ReaxFF (development version r63428) can now calculate atomic temperatures and spatial averages thereof. Atomic temperatures are saved to the trajectories per default whilst the averaging is activated by the presence of the following keywords in the control file

1    localt     Request local temperature averaging between atoms 
3.0  localr     Set the awarness radius to 3.0 Å (Default 5.0)

Per-atom coloring in ADFmovie

A new coloring scheme in ADFmovie is available in the ADF development version. This scheme colors the atoms according to their properties, e.g. bond orders, number of neighbors or atomic temperatures.

Example application

Combining the local temperatures with the per-atom coloring can be used to visualize temperature gradients or heatwaves as in the following example:

The molecule gun tutorial combined with local temperature averaging and per atom-coloring.

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Key concepts