Sökning: "ENUF"

Hittade 2 avhandlingar innehållade ordet ENUF.

1. 1. Algorithms for Molecular Dynamics Simulations

   Författare :Fredrik Hedman; Aatto Laaksonen; Tom Darden; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; MD; first principles molecular dynamics; quantum mechanics; liquid water; parallel algorithm; data parallel; MPI; Coulombic interaction; Ewald summation; nonuniform fast Fourier transform; FFT; FFTW; NFFT; ENUF; Physical chemistry; Fysikalisk kemi;

   Sammanfattning : Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. LÄS MER

3. 2. Electrostatic Interactions in Coarse-Grained Simulations : Implementations and Applications

   Författare :Yong-Lei Wang; Aatto Laaksonen; Christian Holm; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; dissipative particle dynamics; electrostatic interaction; ionic liquid; coarse-grained model; fysikalisk kemi; Physical Chemistry;

   Sammanfattning : Electrostatic interactions between charged species play a prominent role in determining structures and states of physical system, leading to important technological and biological applications. In coarse-grained simulations, accurate description of electrostatic interactions is crucial in addressing physical phenomena at larger spatial and longer temporal scales. LÄS MER