azTotMD: Software for non-constant force field molecular dynamics

azTotMD: Software for non-constant force field molecular dynamics

azTotMD is software for classical and non-constant force field molecular dynamics simulation. Non-constant force field molecular dynamics consists of switching particle properties and interaction laws during runtime. This approach allows one to store different potentials for different oxidation stat...

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Bibliographic Details
Main Author: Anton A. Raskovalov
Format: Article
Language:English
Published: Elsevier 2019-07-01
Series:SoftwareX
Online Access:http://www.sciencedirect.com/science/article/pii/S2352711018301389
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spelling doaj-47bf5e4fced841de81cd7c823079e5b92020-11-24T21:57:31ZengElsevierSoftwareX2352-71102019-07-0110azTotMD: Software for non-constant force field molecular dynamicsAnton A. Raskovalov0The Institute of High-Temperature Electrochemistry of the Ural Branch of the Russian Academy of Sciences, 620137, st. Akademicheskaya, 20, Yekaterinburg, Russian FederationazTotMD is software for classical and non-constant force field molecular dynamics simulation. Non-constant force field molecular dynamics consists of switching particle properties and interaction laws during runtime. This approach allows one to store different potentials for different oxidation states of atoms. At the moment azTotMD supports convenient short-range and Coulomb pair potentials, bonded and valence angle interactions, the Nose–Hoover thermostat, the particle-mesh Ewald method, the possibility of electron transfer and bond breaking/forming. azTotMD can be used for simulation of polaron hopping conductivity, kinetics of redox processes and related phenomena. Keywords: Molecular dynamics, Non-constant force field, Electron transfer, Covalent bonds recombinationhttp://www.sciencedirect.com/science/article/pii/S2352711018301389
collection DOAJ
language English
format Article
sources DOAJ
author Anton A. Raskovalov
spellingShingle Anton A. Raskovalov
azTotMD: Software for non-constant force field molecular dynamics
SoftwareX
author_facet Anton A. Raskovalov
author_sort Anton A. Raskovalov
title azTotMD: Software for non-constant force field molecular dynamics
title_short azTotMD: Software for non-constant force field molecular dynamics
title_full azTotMD: Software for non-constant force field molecular dynamics
title_fullStr azTotMD: Software for non-constant force field molecular dynamics
title_full_unstemmed azTotMD: Software for non-constant force field molecular dynamics
title_sort aztotmd: software for non-constant force field molecular dynamics
publisher Elsevier
series SoftwareX
issn 2352-7110
publishDate 2019-07-01
description azTotMD is software for classical and non-constant force field molecular dynamics simulation. Non-constant force field molecular dynamics consists of switching particle properties and interaction laws during runtime. This approach allows one to store different potentials for different oxidation states of atoms. At the moment azTotMD supports convenient short-range and Coulomb pair potentials, bonded and valence angle interactions, the Nose–Hoover thermostat, the particle-mesh Ewald method, the possibility of electron transfer and bond breaking/forming. azTotMD can be used for simulation of polaron hopping conductivity, kinetics of redox processes and related phenomena. Keywords: Molecular dynamics, Non-constant force field, Electron transfer, Covalent bonds recombination
url http://www.sciencedirect.com/science/article/pii/S2352711018301389
work_keys_str_mv AT antonaraskovalov aztotmdsoftwarefornonconstantforcefieldmoleculardynamics
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