'Molecular dynamics md' diaporamas de présentation

Basics of molecular dynamics simulations

Reduction of the quantum problem to a classical one Parameterization of force fields Boundaries, energy minimization, integration algorithms Analysis of trajectory data Lecture notes are at : www.physics.usyd.edu.au/~serdar/ws. Basics of molecular dynamics simulations.

871 views • 54 slides

Introduction to Molecular Simulation

Introduction to Molecular Simulation. Chih-Hao Lu Associate Professor China Medical University. Movies. http://www.youtube.com/watch?v=Vj8ri57GE_M http://www.youtube.com/watch?v=lm-dAvbl330&feature=bf_prev&list=PL738AECAE0F368423&lf=results_main

535 views • 49 slides

Geometry Optimization, Molecular Dynamics and Vibrational Spectra

782 views • 41 slides

Marivi Fernandez-Serra CECAM

Molecular dynamics (MD) in different ensembles, geometry optimizations and calculation of vibrational spectrum. Marivi Fernandez-Serra CECAM. Born-Oppenheimer dynamics. Nuclei are much slower than electrons. electronic. decoupling. nuclear.

540 views • 34 slides

Calculation of Radial Distribution Function (g(r)) by Molecular Dynamic

Calculation of Radial Distribution Function (g(r)) by Molecular Dynamic. Molecular Dynamic (MD). Molecular dynamics ( MD ) is a computer simulation of physical movements of atoms and molecules in the context of N-body simulation. Radial Distribution Function.

689 views • 17 slides

MOLECULAR SIMULATION AS A PREDICTION AND DESIGN TOOL FOR THE FUTURE

MOLECULAR SIMULATION AS A PREDICTION AND DESIGN TOOL FOR THE FUTURE. Miguel Jorge. Laboratory of Separation and Reaction Engineering (LSRE) Associate Laboratory LSRE/LCM Department of Chemical Engineering, Faculty of Engineering, University of Porto (FEUP) Porto, Portugal. Outline.

178 views • 17 slides

Analytical Thermal Spike (ATS)

99 views • 1 slides