A domain decomposition molecular dynamics program for the simulation of flexible molecules with an arbitrary topology of Lennard-Jones and/or Gay-Berne sites
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Publication:5934195
DOI10.1016/S0010-4655(00)00187-9zbMath0970.81102MaRDI QIDQ5934195
Jaroslav M. Ilnytskyi, Mark R. Wilson
Publication date: 19 June 2001
Published in: Computer Physics Communications (Search for Journal in Brave)
benchmark results; flexible alkyl chain; host media; liquid crystalline systems; mesogenic molecules; spherically-symmetric and anisotropic sites
82D30: Statistical mechanics of random media, disordered materials (including liquid crystals and spin glasses)
81-08: Computational methods for problems pertaining to quantum theory
81V55: Molecular physics
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- Efficient parallel algorithms for molecular dynamics simulations
- A parallel molecular dynamics simulation code for dialkyl cationic surfactants
- Parallel simulation of shear flow of polymers between structured walls by molecular dynamics simulation on PVM
- Point-centered domain decomposition for parallel molecular dynamics simulation
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