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MCQUB: Monte Carlo Combined QM/MM Simulation Programs. |
| The MCQUB program packages performs Monte Carlo simulations of chemical
reactions and interactions both at the ground and excited states in solution. A unique
feature of the program is that combined quantum mechanical and molecular mechanical
(QM/MM) potentials at the semiempirical level can be used in addition to classical force
fields in these calculations. Capabilities of the MCQUB program includes energy
decompisition analyses, free energy perturbation and umbrella sampling techniques,
polarizable molecular mechanics force fields (QM/MM-PIPF), the Ewald-lattice sum method
for treatment of long-range electrostatic interactions, and simulated annealing
calculations. A summary of some of the applications, making use of the MCQUB
program, can be found in Acc. Chem. Res. 29, 298 (1996). We thank Dr. J. J. P. Stewart for making his MOPAC(5) available. |
MCQUB-GAMESS: Ab Initio Monte Carlo QM/MM Simulation Programs. |
| The MCQUB-GAMESS program has similar capabilities as the MCQUB package
except that ab initio QM methods are used in combined QM/MM calculations. In
addition, the MOVB method is incorporated into the GAMESS program and can be used for MOVB
simulations of chemical processes in solution. The GAMESS program is an electronic structure computation package developed at Iowa State University. |
MOVB: A Program for Mixed Molecular Orbital-Valence Bond Calculations. |
| The MOVB program is developed by Dr. Yirong Mo for the study of chemical bonding and for condensed phased simulations of chemical reactivity. The method synthesizes computational features of molecular orbital method and ab initio valence bond theory. The MOVB program consists of two components that can be used separately. The first is the BLW program for computation of electronic structures of block-localized systems. The second program is the MOVB code that performs valence bond-type calculations. For more information, contact Dr. Yirong Mo at ymo@chem.umn.edu. |
BLW-ED: A Program for Decomposition of Interaction Energies. |
| The BLW-ED 1.0 program is developed by Dr. Yirong Mo for decomposition of intermolecular interaction energies. The energy terms are decomposed analogously as that by the Morokuma scheme, though charge transfer and polarization energies are computed using the BLW method. A major advantage of the BWL-ED method is its use of a well-defined intermediate wave function for the charge localized species. Consequently, the computed charge transfer and polarization terms do not seem to diverge even large basis functions are used. For more information, contact Dr. Yirong Mo at ymo@chem.umn.edu. |
XSOL: An Integral Equation-Semiempirical Solvation Program. |
XGraph: A Graphics Analysis Program for the MCQUB Package. |
Additions to CHARMM (See Professor Martin Karplus Website): |
