Energy in kcal/mol or Hartree??

2014-12-04 16:26 GMT+01:00 lammpsmaillist <[email protected]>:

So the right way is to use real units and get the energy as
-102.00962 kcal/mol directly???

I don't know what your potential is, but normally you should use real units
with reaxFF and yes, then that will be the result (provided your system is
correctly set up).

Kristof