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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Institute of Computer Science
2015-06-01
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Series: | Компьютерные исследования и моделирование |
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Online Access: | http://crm.ics.org.ru/uploads/crmissues/crm_2015_3/15750.pdf |
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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 |
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1724946919447330816 |