While working on the QEq code ( When I use REAXFF and oscillate electric field, ERROR happen - #15 by srtee ) I tried verifying what the documentation says, namely that the
eta parameters are given in energy units (for example kcal/mol in
units real). Can any experienced QEq / ReaxFF users confirm this?
In addition, do the scripts in
examples/qeq use parameters from a publication, or are they just representative numbers? If the former, it would be good to include the citation in those example files. I tried cross-checking them against some ReaxFF papers but couldn’t get a match.