Efficient sampling in complex materials at finite temperature: the thermodynamically-weighted activation-relaxation technique
Mousseau, Normand · Barkema, G. T.
Original · EN
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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