ArticleThe European physical journal. E, Soft matter2018
On the effect of the thermostat in non-equilibrium molecular dynamics simulations.
Article in The European physical journal. E, Soft matter, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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Who cites it
7 citing papers in PubMed.
- Molecular Modeling of the Pathogenetic Mechanisms of Neuropsychiatric Disorders.International journal of molecular sciences · 2026Review
- Structural maturation of the matrix lattice is not required for HIV-1 particle infectivity.Science advances · 2025Article
- Advantages of the Rayleigh-Lowe-Andersen thermostat in soft sphere molecular dynamics simulations.The European physical journal. E, Soft matter · 2022Article
- Theoretical insights into C-H bond activation of methane by transition metal clusters: the role of anharmonic effects.Nanoscale advances · 2021Article
- Topical Issue on Dielectric Spectroscopy Applied to Soft Matter.The European physical journal. E, Soft matter · 2020Article
- A modified Lowe-Andersen thermostat for a hard sphere fluid.The European physical journal. E, Soft matter · 2019Article
- Topical Issue on Advances in Computational Methods for Soft Matter Systems.The European physical journal. E, Soft matter · 2018Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
The numerical investigation of the statics and dynamics of systems in non-equilibrium in general, and under shear flow in particular, has become more and more common. However, not all the numerical methods developed to simulate equilibrium systems can be successfully adapted to out-of-equilibrium cases. This is especially true for thermostats. Indeed, even though thermostats developed to work under equilibrium conditions sometimes display good agreement with rheology experiments, their performance rapidly degrades beyond weak dissipation and small shear rates. Here we focus on gauging the relative performances of three thermostats, Langevin, dissipative particle dynamics, and Bussi-Donadio-Parrinello under varying parameters and external conditions. We compare their effectiveness by looking at different observables and clearly demonstrate that choosing the right thermostat (and its parameters) requires a careful evaluation of, at least, temperature, density and velocity profiles. We also show that small modifications of the Langevin and DPD thermostats greatly enhance their performance in a wide range of parameters.
Indexed as
Identifiers
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Registered trials
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