Difference between revisions of "Communication"

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[[File:Qmc.png|600px]]
 
[[File:Qmc.png|600px]]
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Overview of a Quantum Monte Carlo simulation. Apart from the initialization and finalization step, all the processes are completely independent.
  
 
=== Beta-amyloid ===
 
=== Beta-amyloid ===
  
 
[[File:peptide.png|600px]]
 
[[File:peptide.png|600px]]
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Stochastic trajectories of electrons around the nuclei on the beta-amyloid simulated on Curie in Dec 2011. Different electron colors represent different time steps.
  
 
[[File:peptide_nozoom.png|600px]]
 
[[File:peptide_nozoom.png|600px]]
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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
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time steps in the past are represented as the footprints of the electrons.
  
 
[[File:alpha-beta.png|600px]]
 
[[File:alpha-beta.png|600px]]
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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.

Revision as of 13:51, 13 April 2012

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.


Pictures

QMC

Qmc.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.