DL_MONTE: A multipurpose code for Monte Carlo simulation

Andrey V. Brukhno, James Grant, Tom L. Underwood, Kevin Stratford, Stephen C. Parker, John A. Purton, Nigel B. Wilding

Research output: Contribution to journalArticle (Academic Journal)peer-review

Abstract

DL_MONTE is an open source, general-purpose software package for performing Monte Carlo simulations. It includes a wide variety of force fields and MC techniques, and thus is applicable to a broad range of problems in molecular simulation. Here we provide an overview of DL_MONTE, focusing on key features recently added to the package. These include the ability to treat systems confined to a planar pore (i.e. `slit' or `slab' boundary conditions); the lattice-switch Monte Carlo (LSMC) method for evaluating precise free energy differences between competing polymorphs; various commonly-used methods for evaluating free energy profiles along transition pathways (including umbrella sampling, Wang-Landau and transition matrix); and a supplementary Python toolkit for simulation management and application of the histogram reweighting analysis method. We provide two `real world' examples to elucidate the use of these methods in DL_MONTE. In particular, we apply umbrella sampling to calculate the free energy profile associated with the translocation of a lipid through a bilayer. Moreover we employ LSMC to examine the thermodynamic stability of two plastic crystal phases of water at high pressure. Beyond this, we provide instructions on how to access DL_MONTE, and point to additional information valuable to existing and prospective users.
Original languageEnglish
JournalMolecular Simulation
Early online date1 Feb 2019
DOIs
Publication statusE-pub ahead of print - 1 Feb 2019

Keywords

  • physics.comp-ph

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