Hello!
Through the control file in reaxff, i can get the trj file. But the data of trj file seems to be inaccurate, such as: 1. The speed is always 0; 2. The time step is inconsistent with the setting. . . . Is there any reference value for the various energies calculated through this document? Are they accurate? Regarding the bond part, the first two numbers represent the atomic number, what does the last two numbers mean?
I would be very grateful if you can help!
Biao Wu
use the dump command for writing trajectory files. the trajectory options in the control file are unsupported legacy features from the times when the USER-REAXC package was a standalone C code.
with dump style custom you have full control about what per-atom information you output and to what precision and format.
axel.