I need help interpreting a .trj file. I obtained this file from running the AB example (in the folder Examples/reax/AB) that came with the LAMMPS (9 Dec 2014-ICMS, 64-bit Windows version) installation package. (I’ve included the data for step 0 alone to keep the file small.) In the section on bonds (four columns of data, lines 271-349), I understand the first two columns are atom IDs. What data is given in the next two columns?
Postdoctoral Research Associate
Department of Mechanical Engineering
AB_example_edited.trj (21.7 KB)
There is some doc info for that file on the pair reax/c doc page, but not a lot.
Ray, can you answer this Q, and is there more info someplace in the manual
on the format of this output file?
I am not sure what the third column is but the fourth column is the bond order value between the pair of atoms (id given by first and second columns).
This trj file is from stand alone reaxff code and we do not have a doc page for this file. If you google “reaxff manual” you can find some documentation on this trj file.
Thank you for your help. The third column turned out to be the bond length. I will look up the ReaxFF manual as you suggest to learn more.