Analysis

After a trajectory file is prepared, you can process the file using the command line:

reacnetgenerator --type dump -i dump.reaxc -a C H O --nohmm

where C, H, and O are atomic names in the input file. --type decides the format of the trajectory file dump.reaxc. --nohmm controls whether HMM filter is enabled.

For example, if you want to process a LAMMPS bond file instead:

reacnetgenerator --type bond -i bonds.reaxc -a C H O --nohmm

A serial of files will be generated. You can start with a web page for Analysis report, which ends with the .html suffix.

You can run the following script for help:

reacnetgenerator -h

See here for the usage of the command line.