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arXiv · 0907.2803

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
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Abstract

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 melting of a solid phase. This melting is usually undertaken by heating the system at low pressure, followed by a lengthy re-compression and cooling once the melt has formed. This note looks at a novel technique to produce a liquid phase from a perfect crystal using a standard Monte Carlo simulation code.

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Carl McBride, Carlos Vega, Eduardo Sanz. 2009-07-16. Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies. https://doi.org/10.1016/j.cpc.2005.02.006

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