AMM is the AMSOL Model Module (AMM) that was originally (in 2001) made available as an add-on to Semichem, Inc.'s AMPAC 7.0 package. Beginning with AMPAC 9 (in 2008), AMM became an integral part of Semichem's AMPAC, rather than an add-on. AMM contains two solvation models, each of which may be used with rigid gas-phase geometries or with analytic gradients for geometry optimization in solution.
The first model is SM5.2R. This model has been parameterized for AM1, PM3, MNDO, and MNDO/d against a broad database of solvation free energies in aqueous solution and organic solvents. This model is used gas-phase geometries, and an alternative name for the methods employs the double-slash convention, for example, SM5.2R/AM1 is shorthand for SM5.2/AM1(liq)//AM1(gas). A reference for these parameterizations is:
"A Universal Quantum Mechanical Model for Solvation Free Energies Based on Gas-Phase Free Geometries," G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 102, 3257-3271 (1998).
The second model is SM5.2. This employs the same parameters as SM5.2R, but it involves geometry optimization in the liquid phase. The SM5.2 model may also be used for calculations at non-stationary points, as required, for example, for direct dynamics calculations.
The third model is SM5CR. This model has been parameterized for AM1, PM3, and MNDO/d. A distinguishing feature of these parameterizations is they employed a larger and more diverse database of free energies of solvation in water and organic solvents than any of our other solvation models. A reference for these parameterizations is:
"A Universal Solvation Model Based on the Conductor-like Screening Model," D. M. Dolney, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Journal of Computational Chemistry 21, 340-366 (2000).
The fourth model is SM5C. This employs the same parameters as SM5C, but it involves geometry optimization in the liquid phase. The SM5C model may also be used for calculations at non-stationary points, as required, for example, for direct dynamics calculations. Note that SM5.2R and SM5.2 treat the electrostatics by the generalized Born model with class II atomic partial charges. The SM5CR and SM5C models, however, treat the electrostatics by the popular COSMO model that employs the full calculated electron density without a population analysis. All four models also include first solvation-shell effects, which are treated by using empirical atomic surface tensions.
The reference for citing the software is:
D. A. Liotard, G. D. Hawkins, D. M. Dolney, D. Rinaldi, C. J. Cramer, and D. G. Truhlar, AMM-2001, Semichem, Inc., Shawnee Mission, KS, 2001.
The reference for the SM5.2 and SM5.2R methods is:
"Universal Quantum Mechanical Model for Solvation Free Energies Based on Gas-Phase Geometries," G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 102, 3257-3271 (1998).
The reference for the SM5CR method is:
"A Universal Solvation Model Based on the Conductor-like Screening Model," D. M. Dolney, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Journal of Computational Chemistry 21, 340-366 (2000).
Users who are interested in this software should contact Semichem, Inc. for information concerning its availability in AMPAC.
Note thast the development name of this package was AMPAC 5.4m2.
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