Wolf₂Pack – Portal Based Atomistic Force-Field Development

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