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QMMM interface
Difference between revisions from 2010/12/02 21:35 and 2010/12/02 11:54.Two-level hybrid calculation (QM/MM, QM/QM', ...) using a subtractive scheme similar to ONIOM^[1,2^].Two-level hybrid calculation (QM/MM, QM/QM', ...) using a subtractive scheme similar to ONIOM^[1,2^]. The [QMMM tutorial] shows how to setup a calculation. !Keywords * qmmm_core * qmmm_qm_charge * qmmm_cut_bonds * qmmm_rename_residues * qmmm_add_ter * qmmm_geometry_only * polarized * atomic_charges_read * qmmm_remove_charges * microiterations The methods of calculations are specified in subsections * '''qmmm_method_hi''' * '''qmmm_method_lo''' The subsections * '''qmmm_method_lo_mmpart''' * '''qmmm_method_lo_qmpart''' allows to modify the MM calculations of the complete system and QM region separately. Keywords used here are added to or override the ones in qmmm_method_lo. !References ^[1^] M. Svensson, S. Humbel, R. D. J. Froese, T. Matsubara, S. Sieber, K. Morokuma, ONIOM: A multilayered integrated MO+MM method for geometry optimizations and single point energy predictions. A test for Diels-Alder reactions and Pt(P(t-Bu)(3))(2)+H-2 oxidative addition, Journal of Physical Chemistry 100(50), 19357-19363, '''1996''' ^[2^] S. Dapprich, I. Komaromi, K. S. Byun, K. Morokuma, M. J. Frisch, A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives, J. Mol. Struct. Theochem 461, 1-21, '''1999'''