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Bruyères-le-Châtel, France

Coles J.P.,Exascale Research Computing Laboratory | Masella M.,CNRS Institute of Pharmacology and Structural Biology
Journal of Chemical Physics | Year: 2015

We present an implementation of the fast multipole method for computing Coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected O(N) scaling of that approach by performing single energy point calculations on hexamer protein subunits of the mature HIV-1 capsid. We also show the long time energy conservation in molecular dynamics at the nanosecond scale by performing simulations of a protein complex embedded in a coarse-grained solvent using a standard integrator and a multiple time step integrator. Our tests show the applicability of fast multipole method combined with state-of-the-art chemical models in molecular dynamical systems. © 2015 AIP Publishing LLC. Source


Coles J.P.,Exascale Research Computing Laboratory | Coles J.P.,University of Zurich | Read J.I.,University of Surrey | Saha P.,University of Zurich
Monthly Notices of the Royal Astronomical Society | Year: 2014

We use a new non-parametric gravitational modelling tool - glass - to determine what quality of data (strong lensing, stellar kinematics, and/or stellar masses) are required to measure the circularly averaged mass profile of a lens and its shape. glass uses an underconstrained adaptive grid of mass pixels to model the lens, searching through thousands of models to marginalize over model uncertainties. Our key findings are as follows: (i) for pure lens data, multiple sources with wide redshift separation give the strongest constraints as this breaks the well-known mass-sheet or steepness degeneracy; (ii) a single quad with time delays also performs well, giving a good recovery of both the mass profile and its shape; (iii) stellar masses - for lenses where the stars dominate the central potential - can also break the steepness degeneracy, giving a recovery for doubles almost as good as having a quad with time-delay data, or multiple source redshifts; (iv) stellar kinematics provide a robust measure of the mass at the half-light radius of the stars r1/2 that can also break the steepness degeneracy if the Einstein radius rE ≠ r1/2; and (v) if rE ~ r1/2, then stellar kinematic data can be used to probe the stellar velocity anisotropy β - an interesting quantity in its own right. Where information on the mass distribution from lensing and/or other probes becomes redundant, this opens up the possibility of using strong lensing to constrain cosmological models. © 2014 The Authors Published by Oxford University Press on behalf of the Royal Astronomical Society. Source


Bruderer C.,ETH Zurich | Read J.I.,ETH Zurich | Read J.I.,University of Surrey | Coles J.P.,Exascale Research Computing Laboratory | And 5 more authors.
Monthly Notices of the Royal Astronomical Society | Year: 2016

We measure the projected density profile, shape and alignment of the stellar and dark matter mass distribution in 11 strong-lens galaxies. We find that the projected dark matter density profile - under the assumption of a Chabrier stellar initial mass function - shows significant variation from galaxy to galaxy. Those with an outermost image beyond ~10 kpc are very well fit by a projected Navarro-Frenk-White (NFW) profile; those with images within 10 kpc appear to be more concentrated than NFW, as expected if their dark haloes contract due to baryonic cooling. We find that over several half-light radii, the dark matter haloes of these lenses are rounder than their stellar mass distributions. While the haloes are never more elliptical than edm = 0.2, their stars can extend to e* > 0.2. Galaxies with high dark matter ellipticity and weak external shear show strong alignment between light and dark; those with strong shear (γ ≲ 0.1) can be highly misaligned. This is reassuring since isolated misaligned galaxies are expected to be unstable. Our results provide a new constraint on galaxy formation models. For a given cosmology, these must explain the origin of both very round dark matter haloes and misaligned strong-lens systems. © 2015 The Authors. Source

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