Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies
Statistical Mechanics
2009-07-17 v1
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.
Keywords
Cite
@article{arxiv.0907.2803,
title = {Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies},
author = {Carl McBride and Carlos Vega and Eduardo Sanz},
journal= {arXiv preprint arXiv:0907.2803},
year = {2009}
}