An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization

Molecular dynamic methods that use ReaxFF force field allow one to obtain sufficiently good results in simulating large multicomponent chemically reactive systems. Here is represented an algorithm of searching optimal parameters of molecular-dynamic force field ReaxFF for arbitrary chemical systems...

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Bibliographic Details
Main Authors:	K. S. Shefov, M. M. Stepanova
Format:	Article
Language:	Russian
Published:	Institute of Computer Science 2015-06-01
Series:	Компьютерные исследования и моделирование
Subjects:	numerical simulation molecular dynamics reactive force field chemically reactive systems parameter optimization parallel algorithm absolute extremum search
Online Access:	http://crm.ics.org.ru/uploads/crmissues/crm_2015_3/15750.pdf

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spelling	doaj-17b48d6745e840bd9c37342af5fdc67b2020-11-25T02:03:37ZrusInstitute of Computer ScienceКомпьютерные исследования и моделирование2076-76332077-68532015-06-017374575210.20537/2076-7633-2015-7-3-745-7522333An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimizationK. S. ShefovM. M. StepanovaMolecular dynamic methods that use ReaxFF force field allow one to obtain sufficiently good results in simulating large multicomponent chemically reactive systems. Here is represented an algorithm of searching optimal parameters of molecular-dynamic force field ReaxFF for arbitrary chemical systems and its implementation. The method is based on the multidimensional technique of global minimum search suggested by R.G. Strongin. It has good scalability useful for running on distributed parallel computers.http://crm.ics.org.ru/uploads/crmissues/crm_2015_3/15750.pdfnumerical simulationmolecular dynamicsreactive force fieldchemically reactive systemsparameter optimizationparallel algorithmabsolute extremum search
collection	DOAJ
language	Russian
format	Article
sources	DOAJ
author	K. S. Shefov M. M. Stepanova
spellingShingle	K. S. Shefov M. M. Stepanova An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization Компьютерные исследования и моделирование numerical simulation molecular dynamics reactive force field chemically reactive systems parameter optimization parallel algorithm absolute extremum search
author_facet	K. S. Shefov M. M. Stepanova
author_sort	K. S. Shefov
title	An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization
title_short	An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization
title_full	An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization
title_fullStr	An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization
title_full_unstemmed	An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization
title_sort	implementation of a parallel global minimum search algorithm with an application to the reaxff molecular dynamic force field parameters optimization
publisher	Institute of Computer Science
series	Компьютерные исследования и моделирование
issn	2076-7633 2077-6853
publishDate	2015-06-01
description	Molecular dynamic methods that use ReaxFF force field allow one to obtain sufficiently good results in simulating large multicomponent chemically reactive systems. Here is represented an algorithm of searching optimal parameters of molecular-dynamic force field ReaxFF for arbitrary chemical systems and its implementation. The method is based on the multidimensional technique of global minimum search suggested by R.G. Strongin. It has good scalability useful for running on distributed parallel computers.
topic	numerical simulation molecular dynamics reactive force field chemically reactive systems parameter optimization parallel algorithm absolute extremum search
url	http://crm.ics.org.ru/uploads/crmissues/crm_2015_3/15750.pdf
work_keys_str_mv	AT ksshefov animplementationofaparallelglobalminimumsearchalgorithmwithanapplicationtothereaxffmoleculardynamicforcefieldparametersoptimization AT mmstepanova animplementationofaparallelglobalminimumsearchalgorithmwithanapplicationtothereaxffmoleculardynamicforcefieldparametersoptimization AT ksshefov implementationofaparallelglobalminimumsearchalgorithmwithanapplicationtothereaxffmoleculardynamicforcefieldparametersoptimization AT mmstepanova implementationofaparallelglobalminimumsearchalgorithmwithanapplicationtothereaxffmoleculardynamicforcefieldparametersoptimization
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An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization

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