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Molecular parameter optimization gateway (ParamChem): workflow management through TeraGrid ASTA

Published: 18 July 2011 Publication History

Abstract

Parameter optimization for chemical systems requires generation of initial guesses. These parameters should be generated using systematic sampling of parameter space, minimizing differences between output data and the corresponding reference data. In this paper we discuss the ParamChem project, which is creating reusable and extensible infrastructure for the computational chemistry community that will reduce unnecessary and eliminate redundancies in parametrized computations using modern software engineering tools.
The paper particularly focuses on constructing and executing coupled molecular chemistry models as complicated workflow graphs. These workflow management capabilities have been integrated with the GridChem Science Gateway infrastructure through the TeraGrid advanced user support program. Further, we describe how the project is enabling a sustainable growth for science gateway infrastructure by building upon tools provided by the Open Gateway Computing Environments. The paper also discusses plans for integrating TeraGrid information, monitoring and prediction services to provide automated job scheduling with resource maintenance and fault aware services.

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cover image ACM Other conferences
TG '11: Proceedings of the 2011 TeraGrid Conference: Extreme Digital Discovery
July 2011
256 pages
ISBN:9781450308885
DOI:10.1145/2016741
Permission to make digital or hard copies of all or part of this work for personal or classroom use is granted without fee provided that copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. Copyrights for components of this work owned by others than ACM must be honored. Abstracting with credit is permitted. To copy otherwise, or republish, to post on servers or to redistribute to lists, requires prior specific permission and/or a fee. Request permissions from [email protected]

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  • University of Illinois: University of Illinois

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Publication History

Published: 18 July 2011

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Author Tags

  1. GridChem
  2. OGCE
  3. ParamChem
  4. TeraGrid advanced user support
  5. science gateways
  6. scientific workflows

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TG'11
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  • University of Illinois
TG'11: TeraGrid 2011
July 18 - 21, 2011
Utah, Salt Lake City

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  • (2021)Atomistic Model of Solute Transport across the Blood–Brain BarrierACS Omega10.1021/acsomega.1c056797:1(1100-1112)Online publication date: 29-Dec-2021
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