QMMM is a computer program for performing single-point calculations (energies, gradients, and Hessians), geometry optimizations, and molecular dynamics using combined quantum mechanics (QM) and molecular mechanics (MM) methods. The boundary between the QM and MM regions can be treated by a number of schemes, including the redistributed charge (RC) scheme, the redistributed charge and dipole (RCD) scheme, the polarized-boundary RC (PBRC) scheme, the polarized-boundary RCD (PBRCD) scheme, the flexible-boundary RC (FBRC), and the flexible-boundary RCD (FBRCD) scheme. QMMM calls a QM package and an MM package to perform required single-level calculations. QMMM was tested with GAMESS, Gaussian (both Gaussian 09 and Gaussian 16), and ORCA for the QM package and with TINKER for the MM package; it contains 156 sample runs that can be used to learn and test the program. Download requires completion of a free license form.
QMMM 2017 by H. Lin, Y. Zhang, S. Pezeshki, B. Wang, X.-P. Wu, L. Gagliardi, and D.G. Truhlar, University of Minnesota, Minneapolis, 2017