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Wolf2Pack - portal based atomistic force-field development

 
: Krämer-Fuhrmann, Ottmar; Neisius, Jens; Gehlen, Niklas; Reith, Dirk; Kirschner, Karl N.

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Journal of chemical information and modeling 53 (2013), Nr.4, S.802-808
ISSN: 1549-9596
ISSN: 0095-2338
EISSN: 1520-5142
Englisch
Zeitschriftenaufsatz
Fraunhofer SCAI ()

Abstract
In this contribution we introduce the technical concept and implementation details concerning the front end of our force-field optimization workflow package for intramolecular degrees of freedom, called Wolf2Pack. The packages design follows our belief that parameter optimization should be a user-driven, but program guided, workflow with specific modular tasks that reduce human errors and save time. Through this design, parameter optimization becomes more reliable and reproducible. Wolf2Pack can integrate common force fields from different research areas, allowing the user to optimize balanced parameters; alternatively users can develop highly specialized force fields that suite their chemical systems. Included in the packages front end is a force-field and molecular database whose conte nts facilitate parameter optimization. Wolf2Pack can be accessed at www.wolf2pack.com.

: http://publica.fraunhofer.de/dokumente/N-242016.html