Correlation effects in parallel tempering and the role of the swapping frequency
Literature Information
In this work, I investigate the effect of the swapping time frequency in parallel tempering (or replica exchange molecular dynamics, REMD) on the sampled equilibrium distributions at the different temperatures. By means of a simple deterministic Ising model originally introduced by M. Creutz (Phys. Rev. Lett., 1983, 50, 1411) I show that high frequency swaps can induce a systematic bias on the sampled REMD equilibrium distributions. The origin of this failure is ascribed to correlation effects among close temperature configurations used to evaluate REMD swapping probabilities. These results should serve as a monitor for using too frequent swapping attempts in parallel tempering simulations of generic Hamiltonians, including the ones used in atomistic simulations.
Related Literature
A two component thermoreversible hydrogel of riboflavin and melamine: Enhancement of photoluminescence in the gel form
Swarup Manna, Abhijit Saha, Arun K. Nandi
DOI: 10.1039/B608234C
Activation of P5R5 (R = Ph, Et) by a Rh-β-diketiminate complex
Stephen J. Geier, Douglas W. Stephan
DOI: 10.1039/B803277G
Rhodium N-confused porphyrin-catalyzed alkene cyclopropanation
Teppei Niino, Motoki Toganoh, Bruno Andrioletti
DOI: 10.1039/B608154A
TTF-based bent-core liquid crystals
Inmaculada C. Pintre, José Luís Serrano, M. Blanca Ros, Josu Ortega, Ibón Alonso, Josu Martínez-Perdiguero, César L. Folcia, Jesús Etxebarria, Faustyna Goc, David B. Amabilino, Josep Puigmartí-Luis, Elba Gomar-Nadal
DOI: 10.1039/B801196F
Hysteretic sorption of light gases by a porous metal–organic framework containing tris(para-carboxylated) triphenylphosphine oxide‡
Shaunt E. Oungoulian, Ji Woong Yoon, Young Kyu Hwang, Erica R. Wise, Jong-San Chang
DOI: 10.1039/B802809E
Physicochemical properties of highly conductive urea–EtMeImCl melts
Tetsuya Tsuda, Takashi Tomioka, Charles L. Hussey
DOI: 10.1039/B802386G
Anion-binding modes in a macrocyclic amidourea
Simon J. Brooks, Philip A. Gale, Mark E. Light
DOI: 10.1039/B610938A
Detection of zinc ions under aqueous conditions using chirality assisted solid-state fluorescence of a bipyridyl based fluorophore
Sivaramapanicker Sreejith, Kizhumuri P. Divya, Ayyappanpillai Ajayaghosh
DOI: 10.1039/B802958J
Ultra-fast and scalable sidewall functionalisation of single-walled carbon nanotubes with carboxylic acid
Brenda Long, Tan Man Wu, Francesco Stellacci
DOI: 10.1039/B719380G
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














