Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies

Details Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies

2009-07-16

arxiv.org/abs/0907.2803v1

Computer Physics Communications, volume 170, pp. 137-143 (2005)

Physics

Condensed Matter

Statistical Mechanics

Scientific paper

10.1016/j.cpc.2005.02.006

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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