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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2511.22631 |
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| _version_ | 1866908679679246336 |
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| author | Heinz, Frederick Jähnigen, Sascha Schäfer, Joana-Lysiane Keller, Bettina G. |
| author_facet | Heinz, Frederick Jähnigen, Sascha Schäfer, Joana-Lysiane Keller, Bettina G. |
| contents | Reliable dynamical properties from molecular dynamics simulations require careful control of thermostatting artifacts. We systematically assess how NVE, deterministic thermostats, velocity-rescale dynamics, and stochastic Langevin-type thermostats affect time-correlation functions across liquids of varying complexity. The analysis spans vibrational spectra, velocity and pressure autocorrelations, diffusion coefficients, shear viscosities, and Markov state models. Deterministic thermostats and velocity-rescale dynamics closely reproduce NVE reference data over all observables. In contrast, strongly coupled stochastic thermostats (tau less 1 ps) systematically distort dynamical properties. By constrast, moderate stochastic coupling (tau eq. 1 ps) restores near-NVE behavior while maintaining canonical sampling. Our results provide practical guidelines for selecting thermostat schemes when accurate dynamical properties or Markov models are required. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_22631 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | How Thermostats Influence Dynamics Across Time Scales: A Systematic Study from Fast Motions to Slow Transitions Heinz, Frederick Jähnigen, Sascha Schäfer, Joana-Lysiane Keller, Bettina G. Chemical Physics Reliable dynamical properties from molecular dynamics simulations require careful control of thermostatting artifacts. We systematically assess how NVE, deterministic thermostats, velocity-rescale dynamics, and stochastic Langevin-type thermostats affect time-correlation functions across liquids of varying complexity. The analysis spans vibrational spectra, velocity and pressure autocorrelations, diffusion coefficients, shear viscosities, and Markov state models. Deterministic thermostats and velocity-rescale dynamics closely reproduce NVE reference data over all observables. In contrast, strongly coupled stochastic thermostats (tau less 1 ps) systematically distort dynamical properties. By constrast, moderate stochastic coupling (tau eq. 1 ps) restores near-NVE behavior while maintaining canonical sampling. Our results provide practical guidelines for selecting thermostat schemes when accurate dynamical properties or Markov models are required. |
| title | How Thermostats Influence Dynamics Across Time Scales: A Systematic Study from Fast Motions to Slow Transitions |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2511.22631 |