scholarly journals Non‐reversible parallel tempering: A scalable highly parallel MCMC scheme

Author(s):  
Saifuddin Syed ◽  
Alexandre Bouchard‐Côté ◽  
George Deligiannidis ◽  
Arnaud Doucet
Keyword(s):  
2006 ◽  
Vol 124 (17) ◽  
pp. 174903 ◽  
Author(s):  
Simon Trebst ◽  
Matthias Troyer ◽  
Ulrich H. E. Hansmann
Keyword(s):  

2019 ◽  
Vol 359 ◽  
pp. 315-326 ◽  
Author(s):  
Rohitash Chandra ◽  
Konark Jain ◽  
Ratneel V. Deo ◽  
Sally Cripps

2007 ◽  
Vol 18 (01) ◽  
pp. 91-98 ◽  
Author(s):  
GÖKHAN GÖKOĞLU ◽  
TARIK ÇELİK

We have performed parallel tempering simulations of a 13-residue peptide fragment of ribonuclease-A, c-peptide, in implicit solvent with constant dielectric permittivity. This peptide has a strong tendency to form α-helical conformations in solvent as suggested by circular dichroism (CD) and nuclear magnetic resonance (NMR) experiments. Our results demonstrate that 5th and 8–12 residues are in the α-helical region of the Ramachandran map for global minimum energy state in solvent environment. Effects of salt bridge formation on stability of α-helix structure are discussed.


ChemPhysChem ◽  
2005 ◽  
Vol 6 (9) ◽  
pp. 1779-1783 ◽  
Author(s):  
Ivan Coluzza ◽  
Daan Frenkel
Keyword(s):  

2017 ◽  
Vol 32 (2) ◽  
pp. 140-147 ◽  
Author(s):  
Joel W. Reid ◽  
James A. Kaduk ◽  
Jeremy A. Olson

The crystal structure of Na(NH4)Mo3O10·H2O has been solved by parallel tempering using the FOX software package with synchrotron powder diffraction data obtained from beamline 08B1-1 at the Canadian Light Source. Rietveld refinement, performed with the software package GSAS, yielded orthorhombic lattice parameters of a = 13.549 82(10), b = 7.618 50(6), and c = 9.302 74(7) Å (Z = 4, space group Pnma). The structure is composed of molybdate chains running parallel to the b-axis. The Rietveld refinement results were compared with density functional theory calculations performed with CRYSTAL14, and show excellent agreement with the calculated structure.


Author(s):  
Michael Hynes

A ubiquitous problem in physics is to determine expectation values of observables associated with a system. This problem is typically formulated as an integration of some likelihood over a multidimensional parameter space. In Bayesian analysis, numerical Markov Chain Monte Carlo (MCMC) algorithms are employed to solve such integrals using a fixed number of samples in the Markov Chain. In general, MCMC algorithms are computationally expensive for large datasets and have difficulties sampling from multimodal parameter spaces. An MCMC implementation that is robust and inexpensive for researchers is desired. Distributed computing systems have shown the potential to act as virtual supercomputers, such as in the SETI@home project in which millions of private computers participate. We propose that a clustered peer-to-peer (P2P) computer network serves as an ideal structure to run Markovian state exchange algorithms such as Parallel Tempering (PT). PT overcomes the difficulty in sampling from multimodal distributions by running multiple chains in parallel with different target distributions andexchanging their states in a Markovian manner. To demonstrate the feasibility of peer-to-peer Parallel Tempering (P2P PT), a simple two-dimensional dataset consisting of two Gaussian signals separated by a region of low probability was used in a Bayesian parameter fitting algorithm. A small connected peer-to-peer network was constructed using separate processes on a linux kernel, and P2P PT was applied to the dataset. These sampling results were compared with those obtained from sampling the parameter space with a single chain. It was found that the single chain was unable to sample both modes effectively, while the P2P PT method explored the target distribution well, visiting both modes approximately equally. Future work will involve scaling to many dimensions and large networks, and convergence conditions with highly heterogeneous computing capabilities of members within the network.


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