Hi
Can fix qmmm be applied for ReaxFF/ COMB potential in the present LAMMPS distribution or it is limited to LJ only?
Best Regards
Kamal Choudhary
Hi
Can fix qmmm be applied for ReaxFF/ COMB potential in the present LAMMPS
yes. it is mechanical coupling, so there is no limitation.
distribution or it is limited to LJ only?
however, please note that the code is made available as work in
progress in order to attract developers to help finalizing it and
porting it to multiple other QM tools.
it is not recommended for to be used for any kind of serious
production calculation since this is code under development with known
issues.