Hi everyone,
I am currently minimize a single molecule with reaxff force field.
Timestep is set to be 0.1fs. REAL units is used at first, then electron units
is also used as a comparation. After the optimization is done, I checked
the energy. Something seems not right. In both units systems, the two
log files give the same energy value. How is that possible?
I know each unit system has its own default timestep. But I don’t think that
could affect the unit of energy. Anyone has any suggestions?
Here is some snatch of the log files: