Advanced Thermostats for Molecular Dynamics
Keywords:molecular dynamics, thermostat, entropy production
Advanced thermostats for molecular dynamics are proposed on the base of the rigorous Langevin dynamics. Because the latter accounts for the subsystem-bath interactions in detail, the bath anisotropy and nonuniformity are described via the relevant friction tensor. The developed model reflects properly the relativistic dynamics of the subsystem evolution as well as the nonlinear friction, which can occur for fast particles with large momenta at elevated temperature.
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LicenseCopyright (c) 2023 Proceedings of the Bulgarian Academy of Sciences
Copyright (c) 2022 Proceedings of the Bulgarian Academy of Sciences
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