azTotMD: Software for non-constant force field molecular dynamics

AA Raskovalov, SOFTWAREX, 10, 100233 (2019).

DOI: 10.1016/j.softx.2019.04.005

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. (C) 2019 The Author. Published by Elsevier B.V.

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