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In this paper we systematically develop two general classes of equations of motion for performing molecular dynamics simulations at constant temperature. One member of each class is found to be identical to one of the two commonly used methods for performing such simulations. Of those two, one, namely the momentum scaling procedure, is proven to have no effect on the static properties of the simulated system. In addition, we have tested the two methods via equilibrium molecular dynamics on the Lennard-Jones fluid and find the resulting velocity autocorrelation functions and self-diffusion coefficients to be in good agreement with those determined by the standard NVE molecular dynamics method.

The molecular dynamics method has been used in a preliminary computer simulation study of intramicellar structure. The simulation was performed on a simplified model of a spherical micelle composed of 40 13-member chains with head groups fixed on a spherical shell of 16 Á radius. Results are reported for the local density of CH2 and CH3 groups, for the distribution of gauche bonds, and for the average conformation of the chains.

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