Can this software be used for AIMD？

[JoesonCheung]

I have obtained a trajectory with CP2K. Can I use reacnetgenerator to generate a reaction network? How should I do it? Which type should I choose?

[njzjz]

One can use --type xyz to process XYZ format.

[JoesonCheung]

Dr. Zeng, thanks for your reply. The attachment is the trajectory that I got by AIMD. How could I use the command of reacnetgenerator? I've tried the command reacnetgenerator --type xyz -i test.xyz -a Si Cl H --nohmm . But it doesn't work.
test.zip

[njzjz]

The current supported XYZ file format is something like below

[JoesonCheung]

Can you show me an example of the command line for type xyz? Thank you so much.

[njzjz]

A very simple example is here.

You can try reacnetgenerator -i water.xyz --type xyz --nohmm -a O H and it should not throw any errors. Note that it is just for testing. As it only contains one frame, it will not give anything.