Combining stochastic and deterministic approaches within high efficiency molecular simulations

DOI10.2478/s11533-012-0164-xzbMath1264.82077OpenAlexW2108006113MaRDI QIDQ1945335

Bruno Escribano, Jon I. Mujika, Elena Akhmatskaya

Publication date: 8 April 2013

Published in: Central European Journal of Mathematics (Search for Journal in Brave)

Full work available at URL: http://hdl.handle.net/20.500.11824/437

zbMATH Keywords

molecular dynamicshybrid Monte Carloshadow Hamiltonian

Mathematics Subject Classification ID

Related Items (3)

Multiple-time-stepping generalized hybrid Monte Carlo methods ⋮ Adaptive multi-stage integrators for optimal energy conservation in molecular simulations ⋮ Thread-Parallel Anisotropic Mesh Adaptation

Uses Software

• GSHMC
• Gromacs
• LINCS

Cites Work

• Unnamed Item
• Erratum to ``A comparison of generalized hybrid Monte Carlo methods with and without momentum flip
• GSHMC: An efficient method for molecular simulation
• A comparison of generalized hybrid Monte Carlo methods with and without momentum flip
• Shadow hybrid Monte Carlo: an efficient propagator in phase space of macromolecules
• Practical Construction of Modified Hamiltonians
• Cost of the generalised hybrid Monte Carlo algorithm for free field theory
• Monte Carlo strategies in scientific computing

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