azTotMD: Software for non-constant force field molecular dynamics | Zendy

А. А. Расковалов | Zendy

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azTotMD: Software for non-constant force field molecular dynamics

Author(s) -

А. А. Расковалов

Publication year - 2019

Publication title -

softwarex

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.528

H-Index - 21

ISSN - 2352-7110

DOI - 10.1016/j.softx.2019.04.005

Subject(s) - molecular dynamics , polaron , force field (fiction) , thermostat , coulomb , constant (computer programming) , field (mathematics) , physics , electron , statistical physics , classical mechanics , computer science , quantum mechanics , thermodynamics , mathematics , pure mathematics , programming language

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.

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