Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies
arXiv:0907.2803 · doi:10.1016/j.cpc.2005.02.006
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.