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
Published inSoftwareX Vol. 10; p. 100233
Main Author Raskovalov, Anton A.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.07.2019
Elsevier
Subjects
Covalent bonds recombination
Electron transfer
Molecular dynamics
Non-constant force field
Molecular dynamics
Electron transfer
Covalent bonds recombination
Non-constant force field
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Summary: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.
ISSN:2352-7110
2352-7110
DOI:10.1016/j.softx.2019.04.005