dorsal/arxiv
View SchemaDynamical Multiple-Timestepping Methods for Overcoming the Half-Period Time Step Barrier
| Authors | Siu A. Chin |
|---|---|
| Categories | |
| ArXiv ID | physics/0308053 |
| URL | https://arxiv.org/abs/physics/0308053 |
| DOI | 10.1063/1.1629675 |
Abstract
Current molecular dynamic simulations of biomolecules using multiple time steps to update the slowingly changing force are hampered by an instability occuring at time step equal to half the period of the fastest vibrating mode. This has became a critical barrier preventing the long time simulation of biomolecular dynamics. Attemps to tame this instability by altering the slowly changing force and efforts to damp out this instability by Langevin dynamics do not address the fundamental cause of this instability. In this work, we trace the instability to the non-analytic character of the underlying spectrum and show that a correct splitting of the Hamiltonian, which render the spectrum analytic, restores stability. The resulting Hamiltonian dictates that in additional to updating the momentum due to the slowly changing force, one must also update the position with a modified mass. Thus multiple-timestepping must be done dynamically.
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"abstract": "Current molecular dynamic simulations of biomolecules using multiple time\nsteps to update the slowingly changing force are hampered by an instability\noccuring at time step equal to half the period of the fastest vibrating mode.\nThis has became a critical barrier preventing the long time simulation of\nbiomolecular dynamics. Attemps to tame this instability by altering the slowly\nchanging force and efforts to damp out this instability by Langevin dynamics do\nnot address the fundamental cause of this instability. In this work, we trace\nthe instability to the non-analytic character of the underlying spectrum and\nshow that a correct splitting of the Hamiltonian, which render the spectrum\nanalytic, restores stability. The resulting Hamiltonian dictates that in\nadditional to updating the momentum due to the slowly changing force, one must\nalso update the position with a modified mass. Thus multiple-timestepping must\nbe done dynamically.",
"arxiv_id": "physics/0308053",
"authors": [
"Siu A. Chin"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"doi": "10.1063/1.1629675",
"title": "Dynamical Multiple-Timestepping Methods for Overcoming the Half-Period Time Step Barrier",
"url": "https://arxiv.org/abs/physics/0308053"
},
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