Optimal Displacement Parameters in Monte Carlo Simulations

Pascal Hebbeker, Per Linse, Stefanie Schneider

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

Sammanfattning

An adaptive algorithm optimizing single-particle translational displacement parameters in Metropolis Monte Carlo simulations is presented. The optimization is based on maximizing the mean square displacement of a trial move. It is shown that a large mean square displacement is strongly correlated with a high precision of average potential energy. The method is here demonstrated on model systems representing a Lennard-Jones fluid and a dilute polymer solution at poor solvent conditions. Our adaptive algorithm removes the need to provide values of displacement parameters in simulations, and it is easily extendable to optimize parameters of other types of trial moves.

Originalspråkengelska
Sidor (från-till)1459-1465
Antal sidor7
TidskriftJournal of Chemical Theory and Computation
Volym12
Nummer4
DOI
StatusPublished - 2016 apr. 12

Ämnesklassifikation (UKÄ)

  • Fysikalisk kemi
  • Teoretisk kemi

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