Zobrazeno 1 - 10
of 172
pro vyhledávání: '"Skeel, Robert D"'
Autor:
Skeel, Robert D., Hartmann, Carsten
This article considers the application of Langevin dynamics to sampling and investigates how to choose the damping parameter in Langevin dynamics for the purpose of maximizing thoroughness of sampling. Also, it considers the computation of measures o
Externí odkaz:
http://arxiv.org/abs/2106.11597
Autor:
Skeel, Robert D., Cieśliński, Jan L.
The well known 1956 unpublished report by De Vogelaere, motivated by the physics of particle accelerators, is the first demonstration of the existence of numerical integrators (now called symplectic integrators) that preserve a basic property of Hami
Externí odkaz:
http://arxiv.org/abs/2003.12268
The choice of the parameter value for regularized inverse problems is critical to the results and remains a topic of interest. This article explores a criterion for selecting a good parameter value by maximizing the probability of the data, {{with no
Externí odkaz:
http://arxiv.org/abs/1812.11449
The efficiency of a Markov chain Monte Carlo algorithm might be measured by the cost of generating one independent sample, or equivalently, the total cost divided by the effective sample size, defined in terms of the integrated autocorrelation time.
Externí odkaz:
http://arxiv.org/abs/1705.03831
One of the most demanding calculations is to generate random samples from a specified probability distribution (usually with an unknown normalizing prefactor) in a high-dimensional configuration space. One often has to resort to using a Markov chain
Externí odkaz:
http://arxiv.org/abs/1402.7107
Publikováno v:
J. Chem. Theory Comput., 2010, 6 (8), pp 2411--2423
Given two metastable states A and B of a biomolecular system, the problem is to calculate the likely paths of the transition from A to B. Such a calculation is more informative and more manageable if done for a reduced set of collective variables cho
Externí odkaz:
http://arxiv.org/abs/0908.0323
Autor:
Skeel, Robert D., Srinivas, K.
Publikováno v:
SIAM Journal on Numerical Analysis, 2001 Jan 01. 38(1), 129-148.
Externí odkaz:
https://www.jstor.org/stable/3062028
Publikováno v:
SIAM Journal on Numerical Analysis, 1997 Oct 01. 34(5), 1792-1807.
Externí odkaz:
https://www.jstor.org/stable/2952017
Publikováno v:
Journal of Chemical Physics; 4/14/2021, Vol. 154 Issue 14, p1-20, 20p
Autor:
Phillips, James C., Hardy, David J., Maia, Julio D. C., Stone, John E., Ribeiro, João V., Bernardi, Rafael C., Buch, Ronak, Fiorin, Giacomo, Hénin, Jérôme, Jiang, Wei, McGreevy, Ryan, Melo, Marcelo C. R., Radak, Brian K., Skeel, Robert D., Singharoy, Abhishek, Wang, Yi, Roux, Benoît, Aksimentiev, Aleksei, Luthey-Schulten, Zaida, Kalé, Laxmikant V.
Publikováno v:
Journal of Chemical Physics; 7/28/2020, Vol. 153 Issue 4, p1-33, 33p, 1 Color Photograph, 10 Diagrams, 10 Graphs