Configurational Temperature in Membrane Simulations Using Dissipative Particle Dynamics

TL;DR

This paper investigates how long timesteps in dissipative particle dynamics simulations can cause artifacts, using configurational temperature to assess deviations from equilibrium in water and membrane models.

Contribution

It introduces the use of configurational temperature as a tool to evaluate simulation accuracy and artifacts caused by large timesteps in dissipative particle dynamics.

Findings

Long timesteps can produce non-representative configurations.

Configurational temperature effectively detects deviations from equilibrium.

Membrane and water models show specific artifacts at large timesteps.

Abstract

The use of excessively long timesteps in dissipative particle dynamics simulations may produce simulation artifacts due to the generation of configurations which are not representative of the desired canonical ensemble. The configurational temperature, amongst other quantities, may be used to assess the extent of the deviation from equilibrium. This paper presents results for simulations of models of water, and lipid bilayer membranes, to illustrate the nature of the problems.