Kramer-Fuhrmann O.,Schloss Birlinghoven |
Neisius J.,Schloss Birlinghoven |
Gehlen N.,Schloss Birlinghoven |
Reith D.,Schloss Birlinghoven |
And 3 more authors.
Journal of Chemical Information and Modeling | Year: 2013
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. © 2013 American Chemical Society.