scientific article; zbMATH DE number 1405381

MaRDI QIDQ4938348zbMATH OpenFDO

Authors Robert D. Skeel

Publication date 23 February 2000

zbMATH Keywords

operator splittingHamiltonian systemsstochastic differential equationsmolecular dynamicsintegration schemesmultiple time steppingpost processing

Mathematics Subject Classification ID

Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems (37M15)

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(18)

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• Theoretical and numerical comparison of some sampling methods for molecular dynamics
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• Data-driven structure-preserving model reduction for stochastic Hamiltonian systems
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• A semi-analytical approach to molecular dynamics
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• Computing ergodic limits for Langevin equations
• Mathscape and molecular integrals
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• scientific article; zbMATH DE number 2171420 (Why is no real title available?)
• A fast mollified impulse method for biomolecular atomistic simulations
• Adaptive multi-stage integrators for optimal energy conservation in molecular simulations
• Palindromic 3-stage splitting integrators, a roadmap
• Energy-momentum conserving integration schemes for molecular dynamics

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• NAMD

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