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24 papers · 1 filter
Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies
Carl McBride, Carlos Vega, Eduardo Sanz
Computer simulations of liquid phases require an initial configuration from which to begin. The preparation of such an initial configuration or `snapshot' often involves the meltin…
Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005
Carl McBride, Carlos Vega, Eva G. Noya +2
With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for…
Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima
Helena L. Pi, Juan L. Aragones, Carlos Vega +4
The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish…
Mean-value identities as an opportunity for Monte Carlo error reduction
L. A. Fernandez, V. Martin-Mayor
In the Monte Carlo simulation of both Lattice field-theories and of models of Statistical Mechanics, identities verified by exact mean-values such as Schwinger-Dyson equations, Gue…
A cluster Monte Carlo algorithm with a conserved order parameter
Victor Martin-Mayor, David Yllanes
We propose a cluster simulation algorithm for statistical ensembles with fixed order parameter. We use the tethered ensemble, which features Helmholtz's effective potential rather…
The properties of fully flexible Lennard-Jones chains in the solid phase: Wertheim theory and simulation
Eduardo Sanz, Carl McBride, Carlos Vega
NpT ensemble Monte Carlo simulations were performed for fully flexible Lennard-Jones chains in the solid phase. The bond length between monomers within the chains is fixed to …