Validity of Molecular Dynamics Simulations for Soft Matter

TL;DR

This paper analytically investigates the energy accuracy of molecular dynamics simulations for soft matter, revealing that energy errors scale nearly linearly with the time step size in a simplified one-dimensional model.

Contribution

It provides an explicit analytical expression for energy change due to discretization in molecular dynamics with a soft potential, highlighting the near-linear dependence on time step size.

Findings

Energy change depends on parameters $eta$ and $ au$

Energy error scales as $ au^{0.95}$

Discretization introduces nearly proportional round-off errors

Abstract

In this work, we analytically examine the validity of molecular dynamics for a soft potential system by considering a simple one-dimensional system with a piecewise continuous linear repulsive potential wall having a constant slope $a$. We derive an explicit analytical expression for an inevitable energy change $\Delta E$ due to the discrete process, which is dependent on two parameters: 1) $\alpha$, which is a fraction of time step $\tau$ immediately after the collision with the potential wall, and 2) $\mu \equiv \frac{a \tau}{p_0}$, where $p_0$ is the momentum immediately before the collision. The whole space of parameters $\alpha$ and $\mu$ can be divided into an infinite number of regions, where each region creates a positive or negative energy change $\Delta E$. On the boundaries of these regions, energy does not change, \textit{i.e}, $\Delta E=0$. The envelope of $|\Delta E|$ \textit{vs.} $\mu$ shows a power law behavior $|\Delta E| \propto \mu^\beta$, with the exponent $\beta \approx 0.95$. This implies that the round-off error in energy introduced by the discreteness is nearly proportional to the discrete time step $\tau$.