M.DynaMix – a scalable portable parallel MD simulation package for arbitrary molecular mixtures

Published: 1 January 2000| Version 1 | DOI: 10.17632/9r84hxpd2b.1
Alexander P. Lyubartsev, Aatto Laaksonen


Abstract A general purpose, scalable parallel molecular dynamics package for simulations of arbitrary mixtures of flexible or rigid molecules is presented. It allows use of most types of conventional molecular-mechanical force fields and contains a variety of auxiliary terms for inter- and intramolecular interactions, including an harmonic bond-stretchings. It can handle both isotropic or ordered systems. Besides an NVE^(MD)ensemble, the simulations can also be carried out in either NVT or NPT ense... Title of program: M.DynaMix Catalogue Id: ADLW_v1_0 Nature of problem Many-body problem with interacting particles. Structural, thermodynamical and dynamical properties of molecular liquids and liquid mixtures, including organic molecules or biomacromolecules as solutes. Versions of this program held in the CPC repository in Mendeley Data ADLW_v1_0; M.DynaMix; 10.1016/S0010-4655(99)00529-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics