Internal coordinate constraints

Lipkowitz and D. B. Boyd, Eds., VCH, Weinheim, Germany, 1998, pp. 75-136. Molecular Dynamics with General Holonomic Constraints and Application to Internal Coordinate Constraints. 

Kutteh, R., Straatsma, T.P. Molecular dynamics with general holonomic constraints and application to internal coordinate constraints. In Reviews in Computational Chemistry (eds... 

R. Kutteh and T. P. Straatsma, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1998, Vol. 13, pp. 75-136. Molecular Dynamics with General Holonomic Constraints and Applications to Internal Coordinate Constraints. J. C. Shelley and D. R. Berard, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1998, Vol. 12, pp. 137-205. Computer Simulation of Water Physisorption at Metal-Water Interfaces. 

Swindoll R D and J M Haile 1984. A Mul tiple Time-step Method for Molecular Dynamics Simulations of Fluids of Chain Molecules. Journal of Compututational Physics 53.289-298 Swope W C, H C Anderson, P H Berens and K R Wilson 1982. A Computer Simulation Method for the Calculation of EquBibri-um Constants for the Formation of Physical Clusters of Molecules Application to Small Water Clusters Journal of Chemical Physics 76.637-649 Tobias D J and C L Brooks III 1988 Molecular Dynamics with Internal Coordinate Constraints. Journal of Chemical Physics 89-5115-5126... 

Tobias D J and C L Brooks III 1988. Molecular D)mamics with Internal Coordinate Constraints. Journal of Chemical Physics 89 5115-5126. 

D. J. Tobias and C. L. Brooks III,/. Chem. Phys., 89,5115 (1988). Molecular Dynamics with Internal Coordinate Constraints. 

Molecular Dynamics with General Holonomic Constraints and Application to Internal Coordinate Constraints... 

The expressions for the s. are available from molecular vibration theory, for the common internal coordinates of bond-stretch, angle-bend, and torsion. As described earlier, s. points in the direction in which a displacement of particle i produces the greatest change in Equation [77] provides a physical picture of the SHAKE displacements for internal coordinate constraints. In the language of Wilson vectors, the singularity condition for internal coordinate constraints takes the form... 

As with SHAKE, RATTLE is illustrated in this chapter for the internal coordinate constraints of bond stretch, angle bend, and torsion. For bond-stretch constraints and the first stage of RATTLE, inserting the constraint a ( rj) of Eq. [95] into Eq. [131] yields... 

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