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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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 |