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Elsevier, Physics Procedia, (68), p. 7-15, 2015

DOI: 10.1016/j.phpro.2015.07.101

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Multi-timestep Integrator for the Modified Andersen Barostat

Journal article published in 2015 by Tristan Bereau ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

An extension of the multiple time-step integration following Kopf et al. (1997) for the Langevin thermostat and modified Ander- sen barostat is described. Proper isothermal and isobaric properties are validated on a Lennard-Jones liquid and a coarse-grained peptide-lipid model. Measurements of the configurational temperature indicate proper canonical sampling, while folding simu- lations of unstructured peptides into transmembrane helices provide a realistic application and suggest the maximum set of time steps usable for that model.