调戏
发表于 2025-3-21 16:10:43
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peptic-ulcer
发表于 2025-3-21 20:37:07
0168-132X s NATO ASI was intended to present and illustrate recent advances in computer simulation techniques applied to the study of materials science problems. Introductory lectures have been devoted to classical simulations with special reference to recent technical improvements, in view of their applicati
思考
发表于 2025-3-22 01:54:16
Dialectics as a Methodological Principlethe statistical ensembles are pointed out. We discuss in detail three typical methods ( extended system, constraint, and stochastic methods) developed to resolve the problem. The integration algorithms, the choice of an appropriate value for a mass parameter introduced in the extended system method, and the dynamical properties are also discussed.
cardiopulmonary
发表于 2025-3-22 05:17:16
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Obvious
发表于 2025-3-22 09:49:20
Molecular Dynamics Simulations at Constant Temperature and Pressurethe statistical ensembles are pointed out. We discuss in detail three typical methods ( extended system, constraint, and stochastic methods) developed to resolve the problem. The integration algorithms, the choice of an appropriate value for a mass parameter introduced in the extended system method, and the dynamical properties are also discussed.
locus-ceruleus
发表于 2025-3-22 16:04:17
Ab-Initio Molecular Dynamics: Principles and Practical Implementationronic system are derived from first principles, within the framework of density functional theory. We describe the foundations of the method and present in some detail the practical performance of an ab-initio molecular dynamics simulation.
locus-ceruleus
发表于 2025-3-22 17:49:15
https://doi.org/10.1007/978-3-031-22591-8ires special techniques which force the system to sample the saddle point regions. In the context of polyatomic systems with or without geometrical constraints, the advantages of the MD technique working in cartesian coordinates over other techniques will be discussed.
成份
发表于 2025-3-23 01:07:04
https://doi.org/10.1007/978-3-031-22591-8f these lectures we recall the statistical mechanical formation expressing the rate constants of rare events. We also discuss how to alter a standard molecular dynamics (MD) experiment to simulate frequently the rare events under study and to compute the rate constant (Bennett-Chandler approach).
regale
发表于 2025-3-23 04:41:44
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Abrupt
发表于 2025-3-23 07:30:06
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