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dlmontepython

swMATH ID: 38092
Software Authors: T. L. Underwood, J. A. Purton, J. R. H. Manning, A. V. Brukhno, K. Stratford, T. Düren, N. B. Wilding, S. C. Parker
Description: dlmontepython: A Python library for automation and analysis of Monte Carlo molecular simulations. We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to support data analysis methods which enable one to make the most of previously generated data. The library contains a framework for automating the task of measuring target physical properties (e.g. density) over a range of thermodynamic parameters (e.g. temperature) calculated using a molecular simulation program, in particular the Monte Carlo program DL_MONTE. The library also supports analysis methods including block averaging, equilibration detection and histogram reweighting. Here we describe the library and provide examples to demonstrate its key functionality: we use the library to automatically calculate isotherms to a specified precision; and to calculate the surface tension and liquid-vapour coexistence properties of methane.
Homepage: https://arxiv.org/abs/2104.03822
Dependencies: Python
Keywords: Physics; arXiv_physics.comp-ph; Materials Science; arXiv:cond-mat.mtrl-sci; arXiv_cond-mat.soft; Statistical Mechanics; arXiv_cond-mat.stat-mech; Python; Monte Carlo; molecular simulations
Related Software: NumPy; SciPy; Jupyter; MDAnalysis; ASE; HOOMD-blue; RASPA; Cassandra; Towhee; Gromacs; CHARMM; AMBER; DL_POLY_3; DL_POLY; DL_MONTE; Python
Referenced in: 0 Publications

Standard Articles

1 Publication describing the Software Year
dlmontepython: A Python library for automation and analysis of Monte Carlo molecular simulations
T. L. Underwood, J. A. Purton, J. R. H. Manning, A. V. Brukhno, K. Stratford, T. Düren, N. B. Wilding, S. C. Parker
2021