Cerius²·Forcefield Engines

A       References

Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. "Molecular dynamics with coupling to an external bath", J. Chem. Phys., 81, 3684-3690 (1984).

B. R. Brooks, R.E. Bruccoleri, B.D. Olafason, D.J. States, S. Swaminathan, M. Karplus, CHARMm: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations, Journal of Computational Chemistry, Vol 4, No. 2, (John Wiley and Sons, Inc. 1983) 187-217.

Ewald, P. P. Ann. d. Physik, 64, 253 (1921).

Gasteiger, J.; Marsili, M., Tetrahedron, 36, 3219 (1980).

Halgren, T. A.; Nachbar, R. B. "The Merck molecular force field: IV. Conformational energies and geometries for MMFF94," J. Comp. Chem., 19, 587-615 (1996).

Halgren, T. A., The Merck Molecular Force Field, privately published paper available from MSI.

Halgren, T. A., J. Am. Chem. Soc. 114 7827-7843 (1992).

Hoover, W. "Canonical dynamics: Equilibrium phase-space distributions", Phys. Rev., A31, 1695-1697 (1985).

Karasawa, N.; Goddard, W. A., III "Acceleration of convergence for lattice sums", J. Phys. Chem., 93, 7320-7327 (1989).

Nosé, S. "A unified formulation of the constant temperature molecular dynamics methods", J. Chem. Phys., 81, 511-519 (1984).

Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. "UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations", J. Amer. Chem. Soc., 114, 10024 (1992).

Rappé, A. K.; Goddard, W. A., J. Phys. Chem., 95, 3358 (1991).

Last updated July 09, 1998 at 07:49PM PDT.
Copyright © 1997, 1998 Molecular Simulations Inc. All rights reserved.