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Abstract: We introduce the B-spline Mollified Impulse (MOLLY) and the Targeted MOLLY (TM) for molecular dynamics (MD). TM uses targeted Langevin coupling to stabilize Bspline MOLLY. Results show that with a proper choice of parameters, the self-diffusion coefficient can be correctly estimated using TM with outer time step of 16 fs. The energy and temperature are bounded during those simulations, and a six-fold speedup is obtained as compared to leapfrog with step size of 1 fs. The radial... (Update)
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BibTeX entry: (Update)
Q. Ma and J. A. Izaguirre, "Long time step molecular dynamics using targeted langevin stabilization," in Proceedings of the ACM Symposium on Applied Computing, Melbourne, FL, New York, 2003, pp. 178--182, ACM. http://citeseer.ist.psu.edu/ma02long.html More
@misc{ ma03long,
author = "Q. Ma and J. Izaguirre",
title = "Long time step molecular dynamics using targeted langevin stabilization",
text = "Q. Ma and J. A. Izaguirre, Long time step molecular dynamics using targeted
langevin stabilization, in Proceedings of the ACM Symposium on Applied Computing,
Melbourne, FL, New York, 2003, pp. 178--182, ACM.",
year = "2003",
url = "citeseer.ist.psu.edu/ma02long.html" }
Citations (may not include all citations):109 Numerical Solution of Stochastic Differential Equations (context) - Kloeden, Platen - 1992
52 Numerical Hamiltonian Problems (context) - Sanz-Serna, Calvo - 1994
5 Molecular Simulation (context) - Grubmuller, Heller et al. - 1991
3 Sanz-Serna (context) - Garca-Archilla - 1998
3 Sanz-Serna (context) - Garca-Archilla - 1997
2 International Conference on Software Engineering (context) - Matthey, Ko et al. - 2003
1 Europhysics Letters (context) - Espanol, Warren - 1995
1 Master's thesis (context) - Grubmuller - 1989
1 inProceedings of 3rd International Workshop on Methods for M.. (context) - Izaguirre - 2002
1 submitted to J (context) - Ma, Izaguirre
1 Physical Review E (context) - Besold, Vattulainen et al. - 2000
1 Sanz-Serna (context) - Lopez-Marcos - 1997
1 Europhysics Letters (context) - Pagonabarraga, Hagen et al. - 1998
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