Algorithm optimization in molecular dynamics simulation

DOI10.1016/J.CPC.2007.05.009MaRDI QIDQ710156zbMATH OpenOpenAlexFDO

Authors Di-Bao Wang, Fei-Bin Hsiao, Cheng-Hsin Chuang, Yung-Chun Lee

Publication date 18 October 2010

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2007.05.009

zbMATH Keywords

algorithmmolecular dynamicsneighbor listoptimization

Mathematics Subject Classification ID

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• A multiple-heaps algorithm for parallel simulation of collision systems
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Cited in

(11)

• An improved algorithm for molecular dynamics simulation of rigid molecules
• Improved algorithm for geometry optimisation using damped molecular dynamics
• An optimized algorithm for molecular dynamics simulation of large-scale systems
• Post-processing interstitialcy diffusion from molecular dynamics simulations
• Cell List algorithms for nonequilibrium molecular dynamics
• On a modification of the molecular dynamics method
• ACCELERATING CONVERGENCE OF MOLECULAR DYNAMICS-BASED STRUCTURAL RELAXATION
• Efficiency of linked cell algorithms
• Comparison research on the neighbor list algorithms: Verlet table and linked-cell
• An efficient linked list for molecular simulations on a spherical surface
• Multiple time step molecular dynamics simulation for interaction between dislocations and grain boundaries

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