GSHMC: An efficient method for molecular simulation

DOI10.1016/j.jcp.2008.01.023zbMath1148.82316OpenAlexW2159190452MaRDI QIDQ924492

Elena Akhmatskaya, Sebastian Reich

Publication date: 16 May 2008

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2008.01.023

Mathematics Subject Classification ID

Related Items (16)

Multiple-time-stepping generalized hybrid Monte Carlo methods ⋮ Adaptive multi-stage integrators for optimal energy conservation in molecular simulations ⋮ Thread-Parallel Anisotropic Mesh Adaptation ⋮ A patch that imparts unconditional stability to explicit integrators for Langevin-like equations ⋮ Convergence of unadjusted Hamiltonian Monte Carlo for mean-field models ⋮ Combining stochastic and deterministic approaches within high efficiency molecular simulations ⋮ On the estimation and correction of discretization error in molecular dynamics averages ⋮ A Metropolis adjusted Nosé-Hoover thermostat ⋮ Extra chance generalized hybrid Monte Carlo ⋮ Erratum to ``A comparison of generalized hybrid Monte Carlo methods with and without momentum flip ⋮ A comparison of generalized hybrid Monte Carlo methods with and without momentum flip ⋮ GSHMC ⋮ Multi-stage splitting integrators for sampling with modified Hamiltonian Monte Carlo methods ⋮ Geometric integrators and the Hamiltonian Monte Carlo method ⋮ Langevin dynamics with constraints and computation of free energy differences ⋮ Metropolis Integration Schemes for Self-Adjoint Diffusions

Cites Work

• The life-span of backward error analysis for numerical integrators
• Backward error analysis for multi-symplectic integration methods
• Shadow hybrid Monte Carlo: an efficient propagator in phase space of macromolecules
• On the Hamiltonian interpolation of near-to-the-identity symplectic mappings with application to symplectic integration algorithms
• Bayesian learning for neural networks
• 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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