I have a question regarding simulating large molecules with a small reaction site. Can one use pair style reax with a hybrid potential for this purpose?
I ask because in many reactive simulations, the reaction is isolated to a small subset of the atoms. ReaxFF is a bond order based potential, meaning that most of the potential energy functions, such as bonds, angles, dihedrals, etc., are based on first computing the bond order between the atoms.
The atoms on the boundaries will be undercoordinated (too small bond order) because they cannot see any nonreactive atoms. So any atoms which participate in bonds, angles, or dihedrals with the reactive atoms must be handled carefully.
PhD Candidate Student
University of California, Davis