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

TL;DR

This paper introduces a novel Monte Carlo-based method to generate liquid-like initial configurations from perfect crystals, streamlining the setup process for computer simulations of liquids.

Contribution

It presents a new procedure for creating liquid phases directly from crystals, reducing the need for lengthy melting and cooling cycles in simulations.

Findings

Efficient generation of liquid-like initial states from crystals.

Reduces computational time for preparing simulation setups.

Applicable to small molecules in molecular simulations.

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.