Cutoff Effect in the Nosé--Poincaré and Nosé--Hoover Thermostats
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概要
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We performed molecular dynamics (MD) simulations of a Lennard-Jones system and investigated the effect of potential cutoff in the Nosé--Poincaré and Nosé--Hoover thermostats. The Nosé--Poincaré thermostat is the symplectic algorithm of the Nosé thermostat, while the Nosé--Hoover thermostat is not a symplectic algorithm. If the potential energy is twice or more differentiable, the Hamiltonian was conserved well in the Nosé--Poincaré thermostat. If the potential energy is once or less differentiable, however, the Hamiltonian was not conserved, but increased because the continuity of potential energy is required in a symplectic MD simulation. The increase in the Hamiltonian caused the increase in instantaneous temperature, and physical quantities cannot be obtained correctly. It is because the difference in the Hamiltonian effectively increases the set temperature in the equations of motion. On the other hand, the Hamiltonian was not conserved for any cutoff method in the Nosé--Hoover thermostat because it is not a symplectic algorithm. However, temperature was controlled appropriately because the Hamiltonian deviation does not affect the set temperature.
- 2013-03-15
著者
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Sakaguchi Takeshi
Department Of Bioengineering And Robotics Graduate School Of Engineering Tohoku University
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Sakaguchi Takeshi
Department of Physics, School of Science, Nagoya University, Nagoya 464-8602, Japan
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Okumura Hisashi
Research Center for Computational Science, Institute for Molecular Science, Okazaki, Aichi 444-8585, Japan
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OKUMURA Hisashi
Research Center for Computational Science, Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585, Japan
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