how to refer to MM3 force field correctly

[YuraM]

Подскажите пожалуйста, как правильно ссылать на параметры MM3 force field? Я их использовал в Tinker.

Thanks in advance!

[Darth Vasya]

User's Guide говорит нам, что

MM3.PRM
Full MM3(2000) parameters including pi-systems. The directional hydrogen bonding term
and electronegativity bond length corrections are implemented, but the anomeric and
Bohlmann correction terms are not implemented.
N. L. Allinger, Y. H. Yuh and J.-H. Lii, Molecular Mechanics. The MM3 Force Field for
Hydrocarbons. 1, J. Am. Chem. Soc., 111, 8551-8566 (1989)
J.-H. Lii and N. L. Allinger, Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 2.
Vibrational Frequencies and Thermodynamics, J. Am. Chem. Soc., 111, 8566-8575 (1989)
J.-H. Lii and N. L. Allinger, Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 3.
The van der Waals’ Potentials and Crystal Data for Aliphatic and Aromatic Hydrocarbons, J.
Am. Chem. Soc., 111, 8576-8582 (1989)
N. L. Allinger, H. J. Geise, W. Pyckhout, L. A. Paquette and J. C. Gallucci, Structures of
Norbornane and Dodecahedrane by Molecular Mechanics Calculations (MM3), X-ray
Crystallography, and Electron Diffraction, J. Am. Chem. Soc., 111, 1106-1114 (1989)
[stretch-torsion cross term]
N. L. Allinger, F. Li and L. Yan, Molecular Mechanics. The MM3 Force Field for Alkenes, J.
Comput. Chem., 11, 848-867 (1990)
N. L. Allinger, F. Li, L. Yan and J. C. Tai, Molecular Mechanics (MM3) Calculations on
Conjugated Hydrocarbons, J. Comput. Chem., 11, 868-895 (1990)
J.-H. Lii and N. L. Allinger, Directional Hydrogen Bonding in the MM3 Force Field. I, J.
Phys. Org. Chem., 7, 591-609 (1994)
J.-H. Lii and N. L. Allinger, Directional Hydrogen Bonding in the MM3 Force Field. II, J.
Comput. Chem., 19, 1001-1016 (1998)
All parameters distributed with TINKER are from the ‘‘MM3 (2000) Parameter Set’’, as
provided by N. L. Allinger, University of Georgia, August 2000

[YuraM]

Огромное спасибо!

Ужасает конечно их количество.. но что-нибудь придумаем.

[N_A_B]

Во всех параметрических (PRM) файлах для TINKER-а есть ссылки.
Файлы блокнотом открываются.