2P009 ab initio Molecular Dynamics simulation : Optimization of biomolecule
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چکیده
منابع مشابه
Ab-Initio Molecular Dynamics
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. Th...
متن کاملAb initio molecular dynamics.
In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced. On the application, the emphasis was on the aqueous systems and chemical reactions. The bioc...
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We report the results of ab initio molecular-dynamics simulations of liquid GaxAs12x alloys at five different concentrations, at a temperature of 1600 K, just above the melting point of GaAs. The liquid is predicted to be metallic at all concentrations between x50.2 and x50.8, with a weak resistivity maximum near x50.5, consistent with the Faber-Ziman expression. The electronic density-of-state...
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We report the results of ab initio molecular dynamics simulations of liquid GaxAs1−x alloys at five different concentrations, at a temperature of 1600 K, just above the melting point of GaAs. The liquid is predicted to be metallic at all concentrations between x = 0.2 and x = 0.8, with a weak resistivity maximum near x = 0.5, consistent with the Faber-Ziman expression. The electronic density of...
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ژورنال
عنوان ژورنال: Seibutsu Butsuri
سال: 2005
ISSN: 0582-4052,1347-4219
DOI: 10.2142/biophys.45.s122_1