Efficient sampling in complex materials at finite temperature: the thermodynamically-weighted activation-relaxation technique
Normand Mousseau, G. T. Barkema
Abstract
We present an accelerated algorithm that samples correctly the thermodynamic ensemble in complex systems where the dynamics is controlled by activation barriers. The efficiency of the thermodynamically-weighted activation-relaxation technique (THWART) is many orders of magnitude greater than standard molecular dynamics, even at room temperature and above, in systems as complex as proteins and amorphous silicon.
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