Hybrid Monte Carlo/molecular dynamics methods

Ch. Schiitte, A. Fischer, W. Huisinga, P. Deuflhard. A Hybrid Monte-Carlo Method for Essential Molecular Dynamics. Preprint, Preprint SC 98-04, Konrad Zuse Zentrum, Berlin (1998)... 

The hybrid Monte Carlo method of Allancombined Monte Carlo and molecular dynamics steps within the same simulation. Allan et alP have discussed... 

RCMC moves can also be applied within the hybrid Monte Carlo (HMC) framework. HMC is a method for using molecular dynamics to guide MC moves [32,33], and has been shown to be more efficient and ergodic than molecular dynamics or Monte Carlo for some classes of problems [34,35]. When implementing RCMC steps within the HMC algorithm, the velocities of the product molecules must be drawn at random from a Maxwell-Boltzmann distribution centered at the appropriate temperature. 

As an intermediate between deterministic integration and Monte-Carlo, one may consider Hybrid Monte-Carlo (HMC) methods [110, 278]. These schemes use, for the proposal distribution, a moderate length path obtained from deterministic molecular dynamics (usually computed by the Verlet method). Thus, at each step of an HMC scheme, we obtain s 1 timesteps... 

Much work has been recently done in extending path integral and centroid molecular dynamics (CMD) methods to include nuclear quantum effects in classical MD simulations [230-233]. Tachikawa etal [230] studiedp-CH O) (n= 1-3) by ab initio hybrid Monte Carlo and ab initio path integral simulations. Their simulation showed that, due to quantum effects, the average hydrogen-bonded... 

Moreover, we have recently proposed and developed the hybrid Monte Carlo (MC)/Molecular Dynamics (MD) reaction method [70] to realize the practical atomistic simulation method for a massive complex chemical reacting systems. The concept of the hybrid MC/MD reaction method is shown in Fig. 8.16. First, we execute MD simulation in the region R until one (or some) pair of atoms meets the necessary conditions and select (instantaneous) configuration state r. Next, one of pairs is virtually reacted to generate a (instantaneous) configuration state s, relaxing... 

Usually refers to a method of solving Newton s equations of classical mechanics numerically, in order to propagate the positions and velocities of a system of molecules forward in time and thus to explore the phase space of the system. See Molecular Dynamics and Hybrid Monte Carlo in Systems with Multiple Time Scales and Long-range Forces Reference System Propagator Algorithms Molecular Dynamics DMA Molecular Dynamics Simulations of Nucleic Acids Molecular Dynamics Studies of Lipid Bilayers and Molecular Dynamics Techniques and Applications to Proteins. 

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