Difference between revisions of "Communication"

From Qmcchem
Jump to navigation Jump to search
Line 55: Line 55:
  
 
[[File:peptide_cu.png|600px]]
 
[[File:peptide_cu.png|600px]]
 +
 +
[[File:alzheimer.png|600px]]
  
 
Stochastic trajectories of electrons around the nuclei on the beta-amyloid fragment with a Copper atom.
 
Stochastic trajectories of electrons around the nuclei on the beta-amyloid fragment with a Copper atom.

Revision as of 16:46, 26 July 2013

Video files

Full beta-amyloid QMC simulation

Download video files here:

or view on-line:

Amyloid Beta peptide, 28 residues
A stochastic trajectory for the 1731 electrons of systems.
Click on the image to see the animation.

Equip@Meso presentation

http://vod-flash.u-strasbg.fr:8080/canalc2/2012/1017_equipe_at_meso/20121018_11_scemama_equip@meso.mp4

TGCC/Curie on France 3

http://www-hpc.cea.fr/fr/complexe/FRANCE_3_reportage_Curie_CEA_130312.swf

N2 animation with local energy graph

Pictures

QMC

Qmc.png

Qmc hydrogen.png

Overview of a Quantum Monte Carlo simulation. Apart from the initialization and finalization step, all the processes are completely independent.

Beta-amyloid

Peptide.png

Stochastic trajectories of electrons around the nuclei on the beta-amyloid simulated on Curie in Dec 2011. Different electron colors represent different time steps.

Peptide nozoom.png

Stochastic trajectories of electrons around the nuclei on the beta-amyloid simulated on Curie in Dec 2011. Electrons are repesented in gold, and a few time steps in the past are represented as the footprints of the electrons.

Alpha-beta.png

The two beta-amyloid structures simulated on Curie in Dec 2011 (122 atoms, 434 electrons). The energy difference between these two structures was computed with QMC=Chem.

Peptide cu.png

Alzheimer.png

Stochastic trajectories of electrons around the nuclei on the beta-amyloid fragment with a Copper atom.