Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics

Abstract Jdpd is an open Java simulation kernel for Molecular Fragment Dissipative Particle Dynamics with parallelizable force calculation, efficient caching options and fast property calculations. It is characterized by an interface and factory-pattern driven design for simple code changes and may...

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Main Authors:	Karina van den Broek, Hubert Kuhn, Achim Zielesny
Format:	Article
Language:	English
Published:	BMC 2018-05-01
Series:	Journal of Cheminformatics
Subjects:	Dissipative particle dynamics Simulation Molecular Mesoscopic Kernel
Online Access:	http://link.springer.com/article/10.1186/s13321-018-0278-7

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record_format	Article
spelling	doaj-3670f80a69d94c459472dfff3ad33e782020-11-24T23:52:29ZengBMCJournal of Cheminformatics1758-29462018-05-011011610.1186/s13321-018-0278-7Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamicsKarina van den Broek0Hubert Kuhn1Achim Zielesny2Inorganic Chemistry and Center for Nanointegration, University of Duisburg-EssenCAM-D TechnologiesInstitute for Bioinformatics and Chemoinformatics, Westphalian University of Applied SciencesAbstract Jdpd is an open Java simulation kernel for Molecular Fragment Dissipative Particle Dynamics with parallelizable force calculation, efficient caching options and fast property calculations. It is characterized by an interface and factory-pattern driven design for simple code changes and may help to avoid problems of polyglot programming. Detailed input/output communication, parallelization and process control as well as internal logging capabilities for debugging purposes are supported. The new kernel may be utilized in different simulation environments ranging from flexible scripting solutions up to fully integrated “all-in-one” simulation systems.http://link.springer.com/article/10.1186/s13321-018-0278-7Dissipative particle dynamicsSimulationMolecularMesoscopicKernel
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Karina van den Broek Hubert Kuhn Achim Zielesny
spellingShingle	Karina van den Broek Hubert Kuhn Achim Zielesny Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics Journal of Cheminformatics Dissipative particle dynamics Simulation Molecular Mesoscopic Kernel
author_facet	Karina van den Broek Hubert Kuhn Achim Zielesny
author_sort	Karina van den Broek
title	Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics
title_short	Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics
title_full	Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics
title_fullStr	Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics
title_full_unstemmed	Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics
title_sort	jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics
publisher	BMC
series	Journal of Cheminformatics
issn	1758-2946
publishDate	2018-05-01
description	Abstract Jdpd is an open Java simulation kernel for Molecular Fragment Dissipative Particle Dynamics with parallelizable force calculation, efficient caching options and fast property calculations. It is characterized by an interface and factory-pattern driven design for simple code changes and may help to avoid problems of polyglot programming. Detailed input/output communication, parallelization and process control as well as internal logging capabilities for debugging purposes are supported. The new kernel may be utilized in different simulation environments ranging from flexible scripting solutions up to fully integrated “all-in-one” simulation systems.
topic	Dissipative particle dynamics Simulation Molecular Mesoscopic Kernel
url	http://link.springer.com/article/10.1186/s13321-018-0278-7
work_keys_str_mv	AT karinavandenbroek jdpdanopenjavasimulationkernelformolecularfragmentdissipativeparticledynamics AT hubertkuhn jdpdanopenjavasimulationkernelformolecularfragmentdissipativeparticledynamics AT achimzielesny jdpdanopenjavasimulationkernelformolecularfragmentdissipativeparticledynamics
_version_	1725473499959525376

Jdpd: an open java simulation kernel for molecular fragment dissipative particle dynamics

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