The precision of molecular dynamics simulations and what we can learn from it?

M. V. Kondrin; Y. B. Lebed

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arXiv · 2312.13775

The precision of molecular dynamics simulations and what we can learn from it?

M. V. Kondrin·Y. B. Lebed

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Abstract

We have investigated by molecular dynamics method the influence of a finite number of particles used in computer simulations on fluctuations of thermodynamic properties. As a case study, we used the two-dimensional Lennard-Jones system. 2D Lennard-Jones system, besides being an archetypal one, is a subject of long debate, as to whether it has continuous (infinite-order) or discontinuous (first-order) melting transition. We have found that anomalies on the equation of state (the van-der-Waals or Myer-Wood loops) previously considered a hallmark of the first order phase transition, are at best at the level of noise, since they have the same magnitude as the amplitude of pressure fluctuations. So, they could be regarded as statistically unsignificant effect. Also, we estimated inherent statistical noise, present in computer simulations, and came to conclusion, that it is larger, than predicted by statistical physics, and the difference between them (called algorithmic fluctuations) is possibly due to the computer-related issues. It was demonstrated that these fluctuations in principle could be observed in real-life physical experiments which would lead to practical resolution of The Matrix hypothesis.

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M. V. Kondrin, Y. B. Lebed. 2024-03-02. The precision of molecular dynamics simulations and what we can learn from it?. https://arxiv.org/abs/2312.13775

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