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