Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Axel Kohlmeyer"'
Autor:
Ray Shan, Julien Tranchida, Christian Robert Trott, Mark J. Stevens, Aidan P. Thompson, Richard A. Berger, Steven J. Plimpton, H. Metin Aktulga, Trung Dac Nguyen, Pieter J. in 't Veld, Axel Kohlmeyer, W. Michael Brown, Dan S. Bolintineanu, Paul Stewart Crozier, Stan Gerald Moore
Publikováno v:
Computer Physics Communications. 271:108171
Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesoscale to continuum. Reasons for
Publikováno v:
Journal of Chemical Information and Modeling. 56:1112-1116
Molecular dynamics (MD) simulation engines use a variety of different approaches for modeling molecular systems with force fields that govern their dynamics and describe their topology. These different approaches introduce incompatibilities between e
Publikováno v:
Powder Technology. 278:234-247
This work presents our efforts to implement an MPI/OpenMP hybrid parallelization of the LIGGGHTS open-source software package for Discrete Element Methods (DEM). We outline the problems encountered and the solutions implemented to achieve scalable pe
Publikováno v:
Computer Physics Communications. 183:449-459
The use of accelerators such as graphics processing units (GPUs) has become popular in scientific computing applications due to their low cost, impressive floating-point capabilities, high memory bandwidth, and low electrical power requirements. Hybr
Autor:
Axel Kohlmeyer, David N. LeBard, Wataru Shinoda, Russell DeVane, Benjamin G. Levine, Michael L. Klein
Publikováno v:
Journal of chemical theory and computation. 7(12)
The computational design of advanced materials based on surfactant self-assembly without ever stepping foot in the laboratory is an important goal, but there are significant barriers to this approach, because of the limited spatial and temporal scale
Publikováno v:
Journal of chemical theory and computation. 9(12)
Long-range dispersion interactions have a critical influence on physical quantities in simulations of inhomogeneous systems. However, the perceived computational overhead of long-range solvers has until recently discouraged their implementation in mo
Publikováno v:
Journal of chemical theory and computation. 11(10)
In combination with other spectroscopy, microscopy, and scattering techniques, neutron reflectivity is a powerful tool to characterize biological systems. Specular reflection of neutrons provides structural information at the nanometer and subnanomet
Publikováno v:
Journal of Computational Physics. 230:3556-3569
The calculation of radial distribution functions (RDFs) from molecular dynamics trajectory data is a common and computationally expensive analysis task. The rate limiting step in the calculation of the RDF is building a histogram of the distance betw
Autor:
Javier Iglesias-Fernández, Carmen Domene, Axel Kohlmeyer, Robert Thomas, Hsin-Hui Shen, Leonardo Darré
Publikováno v:
Langmuir : the ACS journal of surfaces and colloids. 31(40)
The lipopeptide surfactin produced by certain strains of Bacillus subtillis is a potent biosurfactant with high amphiphilicity and a strong tendency for self-aggregation. Surfactin possesses a number of valuable biological properties such as antivira
Publikováno v:
The Journal of Physical Chemistry B. 110:3576-3587
The inverse temperature transition (ITT) of a biomimetic model for elastin, capped GVG(VPGVG) in liquid water, is investigated by a comprehensive classical molecular dynamics study. The temperature dependence of the solvation structure and dynamics o