QMMM_Parameters
The QM/MM interface parameters define the interaction between classical and quantum regions.
qmmm
[ [eref](qmmm_eref) <double precision default 0.0d0>]
[ [bqzone](qmmm_bq_zone) <double precision default 9.0d0>]
[ [mm_charges](qmmm_mm_charges) [exclude <(none||all||linkbond||linkbond_H) default none>]
[ expand <none||all||solute||solvent> default none]
[ update <integer default 0>]
[ [link_atoms](qmmm_link_atoms) <(hydrogen||halogen) default hydrogen>]
[ [link_ecp](qmmm_link_ecp) <(auto||user) default auto>]
[ [region](Qmmm_region) < [region1] [region2] [region3] > ]
[ [method](qmmm_method) [method1] [method2] [method3] ]
[ [maxiter](Qmmm_maxiter) [maxiter1] [maxiter2] [maxiter3] ]
[ [ncycles](Qmmm_ncycles) < [number] default 1 > ]
[ [density](Qmmm_density) [espfit] [static] [dynamical] ]
[ [xyz](Qmmm_xyz) ]
[ [convergence](Qmmm_convergence) <double precision default 1.0d-4>] ]
[ [rename](Qmmm_rename) ] <filename>
[ [nsamples](Qmmm_nsamples) ]
end
Detailed explanation of the subdirectives in the QM/MM input block is given below:
