title: Wolf2Pack--portal based atomistic force-field development.
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 package's 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 package's front end is a force-field and molecular database whose contents facilitate parameter optimization. Wolf2Pack can be accessed at www.wolf2pack.com.
authors: Department of Simulation Engineering, Fraunhofer Institute for Algorithms and Scientific Computing SCAI, Schloss Birlinghoven, 53754 Sankt Augustin, Germany.
authors: Ottmar
authors: O
authors: Krämer-Fuhrmann
authors: Jens
authors: J
authors: Neisius
authors: Niklas
authors: N
authors: Gehlen
authors: Dirk
authors: D
authors: Reith
authors: Karl N
authors: KN
authors: Kirschner
mesh_terms: D062126:Databases, Chemical; D020407:Internet; D008958:Models, Molecular; D012984:Software; D013816:Thermodynamics