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Molecular Dynamics

Condensed Matter -> Molecular DynamicsSearch on Amazon

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Physics -> ... -> Monte Carlo


Stochastic concepts in molecular simulation
Author: door Berk Hess  Language:
Stochastic concepts in molecular simulation Stochastic concepts in molecular simulation.
Molecular Simulation with Biophysical Applications
Author: Professor Qiang Cui  Language:
Topics: Molecular force field Minimization and normal mode analysis Periodic boundary condition; Ewald summation Molecular Dynamics (NVE;NPT) Monte Carlo (canonical; multicanonical; grandcanonical . . . . .
Ab Initio Molecular Dynamics: Theory and Implementation
Author: D. Marx and J. Hutter  Language:
The rapidly growing field of ab initio molecular dynamics is reviewed in the of a series of lectures. Several such molecular dynamics schemes are compared which arise from following various approx . . . . .
Stochastic dynamics and relaxation in molecular systems
Author: Gerald R. Kneller  Language:
Contents: Langevin’s approach to Brownian dynamics; Diffusion processes and the Fokker-Planck equation; Diffusive motions in simple liquids; Protein dynamics; Elements of probability theory; Autoregre . . . . .
Computer simulation methods in chemistry and physics.
Author: A. A. Luis  Language:
Contents: Solving integrals using random numbers; Calculating thermodynamic properties with Monte Carlo; More Advanced methods; basic molecular dynamics algorithm; probing static properties of soli . . . . .
Introduction to Ab-Initio Molecular Dynamics
Author: Jšurg Hutter  Language:
Introduction to Ab Initio Molecular Dynamics Contents: Molecular Dynamics;Ab initio Molecular Dynamics; Plane Waves; Pseudopotentials; Implementation; Extensions to the Original Method; Properties fro . . . . .
Transition Path Sampling
Author: Peter Bolhuis  Language:
Transition Path Sampling In this paper, we review in detail the theory and methodology of transition path sampling. This computational technique is an importance sampling of reactive trajectories, the rare but important dynam . . . . .
Appunti di Dinamica Molecolare
Author: Prof. Alfredo Di Nola  Language:
Contenuto: Principio della minima azione o principio di Hamilton; Integrazione delle equazioni del moto; Moto di un sistema sottoposto a vincoli olonomi; Calcolo della pressione - Viriale; Algoritmi p . . . . .
The lecture notes in MD Simulation Methods
Author: Matti Hotokka  Language:
Contents: Mathematical tools; Basic concepts; Monte Carlo method; Molecular Dynamics method; Simple systems; Dynamic systems; Rigid molecules; Flexible molecules; Molecular force fields.
A molecular dynamics primer
Author: Furio Ercolessi  Language:
A molecular dynamics primer with examples in Fortran 90.
An Introduction to Ab Initio Molecular Dynamics Simulations
Author: Dominik Marx  Language:
An introduction into the basic ideas of ab initio molecular dynamics methods is given. These methods unify molecular dynamics simulations and electronic structure calculations in the sense that th . . . . .
Empirical Molecular Dynamics
Author: Kurt Scheerschmidt  Language:
Contents: Introduction: Why Empirical Molecular Dynamics?; Empirical Molecular Dynamics: Basic Concepts; Extensions of the Empirical Molecular Dynamics; Applications; Conclusions and Outlook.
First Principles Molecular Dynamics Involving Excited States and Nonadiabatic Transitions
Author: N. L. Doltsinis and D. Marx  Language:
Extensions of traditional molecular dynamics to excited electronic states and non-Born–Oppenheimer dynamics are reviewed focusing on applicability to chemical reactions of large molecules, possibly . . . . .
Macromolecular Dynamics. An introductory lecture
Author: Joachim Wuttke  Language:
This lecture has the following sections: Systems and States; Brownian Motion; Segmental Relaxation and the Glass Transition; Dynamics of a Free Chain; Entanglement and Reptation. Appendices cover: Lin . . . . .
Nonadiabatic dynamics in semiquantal physics
Author: Mason A Porter  Language:
Every physical regime is some sort of approximation of reality. One lesser-known realm that is the semiquantal regime, whichmaybe used to describe systems with both classical and quantum subcomponen . . . . .
First-principles molecular dynamics
Author: Car R., de Angelis F., Giannozzi P., Marzari N.  Language:
In this paper, they describe the combined approach of Car and Parrinello to determine the simultaneous “on-the-fly” evolution of the (Newtonian) nuclear degrees of freedom and of the electronic wavef . . . . .
Molecular Dynamics Simulations
Author: Kurt Binder,Jurgen Horbach,Walter Kob, Wol  Language:
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relatio . . . . .

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