Constant Temperature Molecular Dynamics Methods
نویسندگان
چکیده
منابع مشابه
constant-temperature molecular dynamics simulations
We discuss the use of a Langevin equation with a colored (correlated) noise to perform constanttemperature molecular dynamics simulations. Since the equations of motion are linear in nature, it is easy to predict the response of a Hamiltonian system to such a thermostat and to tune at will the relaxation time of modes of different frequency. This allows one to optimize the time needed to therma...
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approved: enri J.F. Jansen Molecular dynamics is a technique in which the trajectories of a group of particles are calculated as a function of time by integrating the equations of motion. In this thesis we study the use of molecular dynamics for atoms in a crystal. A model is introduced which describes interactions of a physical system with an external heat reservoir in molecular dynamics simul...
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Appropriate temperature control methods must be incorporated into simulations that maintain constant temperature. A specific role played by these methods in modeling energetic particle–solid collisions is to absorb the excess energy wave generated by the collision that, if left unchecked, propagates through the material and reflects from the system boundaries. In this study, five temperature co...
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Molecular-dynamics computer simulation [1, 2] has become a standard tool in computational biophysics and chemistry. Traditional molecular dynamics samples configurations from a constant energy or microcanonical distribution. This is often inappropriate since experiments are usually performed at constant temperature (canonical ensemble). While Monte Carlo methods can be used for the canonical en...
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ژورنال
عنوان ژورنال: Progress of Theoretical Physics Supplement
سال: 1991
ISSN: 0375-9687
DOI: 10.1143/ptps.103.1