swMATH ID: 37767
Software Authors: Andrey V. Brukhno, James Grant, Tom L. Underwood, Kevin Stratford, Stephen C. Parker, John A. Purton, Nigel B. Wilding
Description: DL_MONTE: A multipurpose code for Monte Carlo simulation. 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.
Homepage: https://arxiv.org/abs/1803.00484
Source Code:  https://gitlab.com/dl_monte
Related Software: DL_POLY; MDAnalysis; DL_POLY_3; Python; NumPy; SciPy; Jupyter; ASE; HOOMD-blue; RASPA; Cassandra; Towhee; Gromacs; CHARMM; AMBER; dlmontepython; DL_ANALYSER; Chemfiles; polypy; ScalFMM
Cited in: 2 Publications

Citations by Year