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Incremental update of electrostatic interactions in adaptively restrained particle simulations
Author(s) -
Edorh Semeho Prince A.,
Redon Stéphane
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25215
Subject(s) - computation , computer science , computational science , molecular dynamics , range (aeronautics) , exploit , task (project management) , particle (ecology) , fast fourier transform , algorithm , particle system , multigrid method , statistical physics , physics , computer graphics (images) , aerospace engineering , oceanography , computer security , management , quantum mechanics , geology , partial differential equation , engineering , economics
The computation of long‐range potentials is one of the demanding tasks in Molecular Dynamics. During the last decades, an inventive panoply of methods was developed to reduce the CPU time of this task. In this work, we propose a fast method dedicated to the computation of the electrostatic potential in adaptively restrained systems. We exploit the fact that, in such systems, only some particles are allowed to move at each timestep. We developed an incremental algorithm derived from a multigrid‐based alternative to traditional Fourier‐based methods. Our algorithm was implemented inside LAMMPS, a popular molecular dynamics simulation package. We evaluated the method on different systems. We showed that the new algorithm's computational complexity scales with the number of active particles in the simulated system, and is able to outperform the well‐established Particle Particle Particle Mesh (P3M) for adaptively restrained simulations. © 2018 Wiley Periodicals, Inc.