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Stress testing the ELBA water model

Ding, Wei; Palaiokostas, Michail; Orsi, Mario


Wei Ding

Michail Palaiokostas

Mario Orsi
Senior Lecturer in Maths Supporting Science


© 2015 © 2015 The Author(s). Published by Taylor & Francis. The ELBA coarse-grained model describes a water molecule as a single-site Lennard-Jones particle embedded with a point dipole. ELBA was previously reported to capture several properties of real water with relatively high accuracy, while being up to two orders of magnitude more computationally efficient than atomistic models. Here, we stress test the ELBA model by investigating the temperature and pressure dependences of two most important water properties, the liquid density and the self-diffusion coefficient. In particular, molecular dynamics simulations are performed spanning temperatures from 268 K up to 378 K and pressures from 1 atm up to 4000 atm. Comparisons are made with literature data from experiments and from simulations of traditional three-site atomistic models. Remarkably, the ELBA results show an overall similar (and sometimes higher) accuracy with respect to the atomistic data. We also calculate a number of additional thermodynamic properties at ambient conditions, namely isothermal compressibility, shear viscosity, isobaric heat capacity, thermal expansion coefficient and melting point. The accuracy of ELBA is relatively good compared to atomistic and other coarse-grained models.


Ding, W., Palaiokostas, M., & Orsi, M. (2016). Stress testing the ELBA water model. Molecular Simulation, 42(4), 337-346.

Journal Article Type Article
Acceptance Date Apr 27, 2015
Online Publication Date Jul 7, 2015
Publication Date Jan 1, 2016
Journal Molecular Simulation
Print ISSN 0892-7022
Electronic ISSN 1029-0435
Publisher Taylor & Francis
Peer Reviewed Peer Reviewed
Volume 42
Issue 4
Pages 337-346
Keywords water, molecular dynamics, coarse-graining, temperature/pressure dependence
Public URL
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