High temperature annealed molecular dynamics

P. Auffinger and G. Wipff, J. Comput. Chem., 11, 19 (1990). High Temperature Annealed Molecular Dynamics Simulations as a Tool for Conformational Sampling. Application to the Bicydic 222 Cryptand. 

Auffinger, P. and Wipfif, G. (1990) High temperature annealed molecular dynamics simulation as a tool for conformational sampling. J. Comput. Chem. 11 19-31. 

In a different approach to this problem, Brenner and Garrison used molecular dynamics to examine the chemical mechanisms which lead to reordering of the atom-pairing reconstruction during atom deposition . This simulation incorporated a dissociative valence-force field potentiaF and consisted essentially of a high-temperature anneal of monolayers of silicon atoms which had been deposited on a silicon (001) reconstructed surface. 

Quenched dynamics is a combination of high temperature molecular dynamics and energy minimization. This process determines the energy distribution of con formational families produced during molecular dynamics trajectories. To provide a better estimate of conformations, you should combine quenched dynamics with simulated annealing. 

In the experiments of Paulson et al. (1999), a clamped multi-walled nanotube was stretched until breakage with an AFM tip, but after the breakage the ends were manipulated back into contact and a finite resistance was established. As a partial simulation of this process, we have considered the tube-tube junction depicted in Fig. 14a. Two open-ended (5,5) tubes have been put in contact with a small overlap region. The system was then annealed via a molecular dynamics simulation at a high temperature (3000 K) for 30 ps, after which the atoms were quenched to their ground. state configuration. In... 

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