Equilibrium exchange enhances the convergence rate of umbrella sampling

Umbrella sampling is evaluated successively with and without the provision of equilibrium exchange between umbrellas. The addition of equilibrium exchange is found to alleviate systematic sampling errors. Umbrella sampling, a technique for sampling energetically unfavorable states by computer simula...

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Published in	Chemical physics letters Vol. 460; no. 1; pp. 375 - 381
Main Authors	Neale, Chris, Rodinger, Tomas, Pomès, Régis
Format	Journal Article
Language	English
Published	Elsevier B.V 20.07.2008
Online Access	Get full text
ISSN	0009-2614 1873-4448
DOI	10.1016/j.cplett.2008.05.099

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Abstract	Umbrella sampling is evaluated successively with and without the provision of equilibrium exchange between umbrellas. The addition of equilibrium exchange is found to alleviate systematic sampling errors. Umbrella sampling, a technique for sampling energetically unfavorable states by computer simulation, is subject to systematic sampling errors arising from quasi-nonergodicity. In order to address this problem, we compare free energy profiles generated along the backbone dihedral angles φ and ψ of alanine dipeptide in water using umbrella sampling successively with and without the provision of equilibrium exchange between umbrellas. The results show that the addition of equilibrium exchange to umbrella sampling alleviates these errors by restoring the utilization of transition paths that leave and reenter the specified sampling region.
AbstractList	Umbrella sampling is evaluated successively with and without the provision of equilibrium exchange between umbrellas. The addition of equilibrium exchange is found to alleviate systematic sampling errors. Umbrella sampling, a technique for sampling energetically unfavorable states by computer simulation, is subject to systematic sampling errors arising from quasi-nonergodicity. In order to address this problem, we compare free energy profiles generated along the backbone dihedral angles φ and ψ of alanine dipeptide in water using umbrella sampling successively with and without the provision of equilibrium exchange between umbrellas. The results show that the addition of equilibrium exchange to umbrella sampling alleviates these errors by restoring the utilization of transition paths that leave and reenter the specified sampling region.
Author	Neale, Chris Rodinger, Tomas Pomès, Régis
Author_xml	– sequence: 1 givenname: Chris surname: Neale fullname: Neale, Chris – sequence: 2 givenname: Tomas surname: Rodinger fullname: Rodinger, Tomas – sequence: 3 givenname: Régis surname: Pomès fullname: Pomès, Régis email: pomes@sickkids.ca
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