Automatic Control of Solvent Density in Grand Canonical Ensemble Monte Carlo Simulations

Autor:	Jason R. Banfelder, Mihaly Mezei, Joshua A. Speidel
Rok vydání:	2006
Předmět:	Hybrid Monte Carlo Canonical ensemble Grand canonical ensemble Isothermal–isobaric ensemble Computer science Monte Carlo method Open statistical ensemble Dynamic Monte Carlo method Statistical physics Physical and Theoretical Chemistry Computer Science Applications Monte Carlo molecular modeling
Zdroj:	Journal of Chemical Theory and Computation. 2:1429-1434
ISSN:	1549-9626 1549-9618
DOI:	10.1021/ct0600363
Popis:	We present automated methods for determining the value of Adams' B parameter corresponding to a target solvent density in grand canonical ensemble Monte Carlo simulations. The method found to work best employs a proportional-integral control equation commonly used in industrial process control applications. We show here that simulations employing this method rapidly converge to the desired target density. We further show that this method is robust over a wide range of system sizes. This advance reduces the overall CPU time and user effort in determining the equilibrium excess chemical potential in these systems.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49e861f1930130e5c9f5d3a0155ba274 https://doi.org/10.1021/ct0600363 Zobrazit plný text záznamu