Monte Carlo Simulation of Linear Polymers for Replica Exchange Method

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  • レプリカ交換法による長鎖状分子のモンテカルロシミュレーション
  • レプリカ コウカンホウ ニ ヨル チョウサジョウ ブンシ ノ モンテカルロシミュレーション

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Abstract

We simulated fold up linear polymer, which have sixty monomers of thirty positive and thirty negative electron charges in vacuum. We have performed replica exchange Monte Carlo (REMC) simulation and investigated various thermodynamics quantities. Intra-molecular interaction consisted of Coulomb, spring and softcore interaction. A double helical structure is obtained when a straight chain structure set up as an initial conformation.

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