Y. L. Wang, “Electrostatic Interactions in Coarse-Grained Simulations: Implementations and Applications,” Ph.D. Thesis, Stockholm University, Stockholm, 2013. http://www.diva-portal.org/smash/record.jsf?pid=diva2:641063

has been cited by the following article:

• TITLE: Non-Uniform FFT and Its Applications in Particle Simulations

  AUTHORS: Yong-Lei Wang, Fredrik Hedman, Massimiliano Porcu, Francesca Mocci, Aatto Laaksonen

  KEYWORDS: Ewald Summation Method; Non-Uniform Fast Fourier Transform; Dissipative Particle Dynamics

  JOURNAL NAME: Applied Mathematics, Vol.5 No.3, February 12, 2014

  ABSTRACT: Ewald summation method, based on Non-Uniform FFTs (ENUF) to compute the electrostatic interactions and forces, is implemented in two different particle simulation schemes to model molecular and soft matter, in classical all-atom Molecular Dynamics and in Dissipative Particle Dynamics for coarse-grained particles. The method combines the traditional Ewald method with a non-uniform fast Fourier transform library (NFFT), making it highly efficient. It scales linearly with the number of particles as , while being both robust and accurate. It conserves both energy and the momentum to float point accuracy. As demonstrated here, it is straight- forward to implement the method in existing computer simulation codes to treat the electrostatic interactions either between point-charges or charge distributions. It should be an attractive alternative to mesh-based Ewald methods.