Energy in kcal/mol or Hartree??

2014-12-04 12:33 GMT+01:00 lammpsmaillist <[email protected]>:

Hi Kristof

Thanks for your kind reply.
But could you tell me more details about "modify the potential file so
that it is in the units you want to use"?

The potential file (for reax usually called ffield*) contains the various
force field parameters, some are unitless, some have length or energy units
(or combinations of those), or even something else. So the parameters with
units should be converted so that there value is the one in the unit you
want (i.e. change a kcal/mol energy to the value in hartree). However, this
requires a good understanding of the force field in question and reaxFF is
quite complex so it's not a very recommended thing to do.

All in all there's probably not a very urgent reason not to use real units
during the simulation, as these are quite well-suited to describe dynamics
of atoms. If you want to report your results in other units, you can always
convert the results afterwards.

Kristof