P. F. Batcho, D. A. Case, and T. Schlick. Optimized particle-mesh Ewald/multiple-time step integration for molecular dynamics simulations. J. Chem. Phy., 115, 2001. Home/Search Document Not in Database Summary Related Articles Check |
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Targeted Mollified Impulse - A Multiscale Stochastic.. - Ma, Izaguirre (2003) Self-citation (Dynamics) (Correct)
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P. F. Batcho, D. A. Case, and T. Schlick. Optimized particle-mesh Ewald/multiple-time step integration for molecular dynamics simulations. J. Chem. Phys., 115(9):4003--4018, 2001.
Framework Design, Parallelization and Force Computation in.. - Matthey Self-citation (Dynamics) (Correct)
....for the slow and fast dynamics. Slow components are taken into account only every N time steps, where they act as a kind of impulse, acting on the particle. A detailed evaluation and description of integrators and MTS methods are beyond the scope of this thesis; the reader is referred to [7, 39, 60, 57, 79, 129]. In particular, researchers at the University of Notre Dame have implemented slow (half a kick) for k = 0; N 1 do k N = x N tv (a drift) fast = rU fast (x ) evaluate fast forces) N = v N end do slow = rU slow (x ) ....
....multi pole method [73] MMM, O(N) is based on FMM techniques to treat periodic systems. A more detailed summary is given in [117] Finally, we mention that there exist several implementations of fast electrostatic methods that are especially adapted for multiple time stepping integrator schemes [7, 8, 10, 68, 72, 129]. 4 Parallelization A typical MD simulation is described by Algorithm 1. The work required for the numerical integration is of order O(N) which can be carried out independently for each particle. The calculation of forces scales as O(N ) due to the dominating non bonded pair wise ....
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P. F. Batcho, D. A. Case, and T. Schlick. Optimized particle-mesh Ewald/multiple-time step integration for molecular dynamics simulations. J. Chem. Phys., 115(9):4003--4018, 2001.
Mdsimaid: An Automatic Recommender For Optimization Of Fast.. - Ko (2002) (3 citations) (Correct)
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P. F. Batcho, D. A. Case, and T. Schlick. Optimized particle-mesh Ewald/multiple-time step integration for molecular dynamics simulations. J. Chem. Phy., 115, 2001.
Verlet-I/r-RESPA/Impulse Is Limited by Nonlinear Instability - Ma, Izaguirre, Skeel (Correct)
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P. F. Batcho, D. A. Case, and T. Schlick. Optimized particle-mesh ewald/multiple-timestep integration for molecular dynamics simulations. J. Chem. Phys., 115:4003--4018, 2001.
Parallel multigrid summation for the N-body problem - Izaguirre, Matthey (2004) (Correct)
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P. F. Batcho, D. A. Case, T. Schlick, Optimized particle-mesh Ewald/multipletime step integration for molecular dynamics simulations, J. Chem. Phys. 115 (9) (2001) 4003--4018.
Novel Multiscale Algorithms for Molecular Dynamics - Ma (2003) (Correct)
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P. F. Batcho, D. A. Case, and T. Schlick. Optimized particle-mesh Ewald/multipletime step integration for molecular dynamics simulations. J. Chem. Phys., 115(9):4003--4018, 2001.
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