materialscloud:2019.0016/v3
Published June 12, 2019 | Version v3
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Multithermal-multibaric molecular simulations from a variational principle

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  • 1. Department of Chemistry and Applied Biosciences, ETH Zurich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland; Facoltà di Informatica, Istituto di Scienze Computazionali, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Università della Svizzera italiana (USI), Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland

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Description

We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses a variational principle [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] in order to construct a bias that leads to a uniform sampling in energy and volume. The intervals of temperature and pressure are taken as inputs and the relevant energy and volume regions are determined on the fly. In this way the method guarantees adequate statistics for the chosen TP region. We show that our multithermal-multibaric simulations can be used to calculate all static physical quantities for all temperatures and pressures in the targeted region of the TP plane. We illustrate our approach by studying the density anomaly of TIP4P/Ice water. This record includes input and output files, and Jupyter Notebooks describing the analysis of the simulations and the creation of the figures for the paper.

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References

Journal reference (Paper)
P. M. Piaggi, M. Parrinello, Phys. Rev. Lett. 122, 050601 (2019), doi: 10.1103/PhysRevLett.122.050601

Preprint (Preprint)
P. M. Piaggi, M. Parrinello, arXiv preprint, arXiv:1811.08253 (2019)

Software (Open source implementation of the method available in the official PLUMED website)
G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni, G. Bussi, Computer Physics Communications 185, 604-613 (2014), doi: 10.1016/j.cpc.2013.09.018

Software (Open source implementation of the method available in the official PLUMED website)
G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni, G. Bussi, Computer Physics Communications 185, 604-613 (2014)