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.
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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